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Trifluoromethylbenzenes

Organic compounds that consist of a phenyl group bonded to a carbon that is bonded to three fluorine atoms in the following structure: C6H5CF3; also known as benzotrifluoride.
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1

TraceCERT™ 2,4-Dichlorobenzotrifluoride, Certified Reference Material, MilliporeSigma™ Supelco™

This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO 17034. This CRM is traceable to the SI through a primary reference material from a NMI. Certified content incl. uncertainty and expiry date are stated on the enclosed certificate.

2

Bicalutamide Impurity D, British Pharmacopoeia (BP) Reference Standard, MilliporeSigma™ Supelco™

This product is provided as delivered and specified by the issuing Pharmacopoeia. All information provided in support of this product, including SDS and any product information leaflets, has been developed and issued under the Authority of the issuing Pharmacopoeia.

3

3-(Trifluoromethyl)benzyl alcohol, 97%

CAS: 349-75-7 Molecular Formula: C8H7F3O Molecular Weight (g/mol): 176.138 MDL Number: MFCD00004645 InChI Key: BXEHKCUWIODEDE-UHFFFAOYSA-N Synonym: 3-trifluoromethyl benzyl alcohol,3-trifluoromethylbenzyl alcohol,3-trifluoromethyl phenyl methanol,3-trifluoromethyl benzylalcohol,m-trifluoromethylbenzyl alcohol,m-trifluoromethyl benzyl alcohol,3-trifluoromethyl benzylic alcohol,benzenemethanol, 3-trifluoromethyl,m-trifluorome benzyl alcohol PubChem CID: 67681 IUPAC Name: [3-(trifluoromethyl)phenyl]methanol SMILES: C1=CC(=CC(=C1)C(F)(F)F)CO

PubChem CID 67681
CAS 349-75-7
Molecular Weight (g/mol) 176.138
MDL Number MFCD00004645
SMILES C1=CC(=CC(=C1)C(F)(F)F)CO
Synonym 3-trifluoromethyl benzyl alcohol,3-trifluoromethylbenzyl alcohol,3-trifluoromethyl phenyl methanol,3-trifluoromethyl benzylalcohol,m-trifluoromethylbenzyl alcohol,m-trifluoromethyl benzyl alcohol,3-trifluoromethyl benzylic alcohol,benzenemethanol, 3-trifluoromethyl,m-trifluorome benzyl alcohol
IUPAC Name [3-(trifluoromethyl)phenyl]methanol
InChI Key BXEHKCUWIODEDE-UHFFFAOYSA-N
Molecular Formula C8H7F3O
4

3,5-Bis(trifluoromethyl)thiobenzamide, 97%

CAS: 317319-15-6 Molecular Formula: C9H5F6NS Molecular Weight (g/mol): 273.20 MDL Number: MFCD00278692 InChI Key: OWYYZIVORPIBPZ-UHFFFAOYSA-N Synonym: 3,5-bis trifluoromethyl thiobenzamide,3,5-di trifluoromethyl benzene-1-carbothioamide,3,5-bis trifluoromethyl benzenecarbothioamide,3,5-bis trifluoromethyl benzothioamide,benzenecarbothioamide,3,5-bis trifluoromethyl,acmc-20ands,maybridge1_003450,3,5-bis-trifluoromethyl-thiobenzamide,3,5-bis trifluoromethyl benzene-1-carbothioamide PubChem CID: 2806924 IUPAC Name: 3,5-bis(trifluoromethyl)benzenecarbothioamide SMILES: NC(=S)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

PubChem CID 2806924
CAS 317319-15-6
Molecular Weight (g/mol) 273.20
MDL Number MFCD00278692
SMILES NC(=S)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Synonym 3,5-bis trifluoromethyl thiobenzamide,3,5-di trifluoromethyl benzene-1-carbothioamide,3,5-bis trifluoromethyl benzenecarbothioamide,3,5-bis trifluoromethyl benzothioamide,benzenecarbothioamide,3,5-bis trifluoromethyl,acmc-20ands,maybridge1_003450,3,5-bis-trifluoromethyl-thiobenzamide,3,5-bis trifluoromethyl benzene-1-carbothioamide
IUPAC Name 3,5-bis(trifluoromethyl)benzenecarbothioamide
InChI Key OWYYZIVORPIBPZ-UHFFFAOYSA-N
Molecular Formula C9H5F6NS
5

Methyl 4-(trifluoromethyl)benzoate, 98%

CAS: 2967-66-0 Molecular Formula: C9H7F3O2 Molecular Weight (g/mol): 204.15 MDL Number: MFCD00042324 InChI Key: VAZWXPJOOFSNLB-UHFFFAOYSA-N Synonym: methyl 4-trifluoromethyl benzoate,methyl-4-trifluoromethyl benzoate,4-trifluoromethyl benzoic acid methyl ester,methyl-4-trifluoromethylbenzoate,3-cf3-c6h4-cooch3,methyl p-trifluoromethyl benzoate,methyl alpha,alpha,alpha-trifluoro-p-toluate,benzoic acid, 4-trifluoromethyl-, methyl ester,pubchem14120,acmc-209hab PubChem CID: 520447 IUPAC Name: methyl 4-(trifluoromethyl)benzoate SMILES: COC(=O)C1=CC=C(C=C1)C(F)(F)F

PubChem CID 520447
CAS 2967-66-0
Molecular Weight (g/mol) 204.15
MDL Number MFCD00042324
SMILES COC(=O)C1=CC=C(C=C1)C(F)(F)F
Synonym methyl 4-trifluoromethyl benzoate,methyl-4-trifluoromethyl benzoate,4-trifluoromethyl benzoic acid methyl ester,methyl-4-trifluoromethylbenzoate,3-cf3-c6h4-cooch3,methyl p-trifluoromethyl benzoate,methyl alpha,alpha,alpha-trifluoro-p-toluate,benzoic acid, 4-trifluoromethyl-, methyl ester,pubchem14120,acmc-209hab
IUPAC Name methyl 4-(trifluoromethyl)benzoate
InChI Key VAZWXPJOOFSNLB-UHFFFAOYSA-N
Molecular Formula C9H7F3O2
6

2-Fluoro-4-(trifluoromethyl)benzaldehyde, 97%

CAS: 89763-93-9 Molecular Formula: C8H4F4O Molecular Weight (g/mol): 192.113 MDL Number: MFCD00061310 InChI Key: KFEHNXLFIGPWNB-UHFFFAOYSA-N Synonym: 2-fluoro-4-trifluoromethyl benzaldehyde,benzaldehyde, 2-fluoro-4-trifluoromethyl,pubchem4235,acmc-209r2s,ksc496e9p,attercop-chm at111109,a,a,a,2-tetrafluoro-p-tolualdehyde,2-fluoro-4-trifluoromethyl benzaldehy,2-fluoro-4-trifluoromethyl-benzaldehyde,2-fluoro4-trifluoromethyl benzaldehyde PubChem CID: 522929 IUPAC Name: 2-fluoro-4-(trifluoromethyl)benzaldehyde SMILES: C1=CC(=C(C=C1C(F)(F)F)F)C=O

PubChem CID 522929
CAS 89763-93-9
Molecular Weight (g/mol) 192.113
MDL Number MFCD00061310
SMILES C1=CC(=C(C=C1C(F)(F)F)F)C=O
Synonym 2-fluoro-4-trifluoromethyl benzaldehyde,benzaldehyde, 2-fluoro-4-trifluoromethyl,pubchem4235,acmc-209r2s,ksc496e9p,attercop-chm at111109,a,a,a,2-tetrafluoro-p-tolualdehyde,2-fluoro-4-trifluoromethyl benzaldehy,2-fluoro-4-trifluoromethyl-benzaldehyde,2-fluoro4-trifluoromethyl benzaldehyde
IUPAC Name 2-fluoro-4-(trifluoromethyl)benzaldehyde
InChI Key KFEHNXLFIGPWNB-UHFFFAOYSA-N
Molecular Formula C8H4F4O
7

2-(Trifluoromethyl)benzeneboronic acid, 97%

CAS: 1423-27-4 Molecular Formula: C7H6BF3O2 Molecular Weight (g/mol): 189.928 MDL Number: MFCD00236059 InChI Key: JNSBEPKGFVENFS-UHFFFAOYSA-N Synonym: 2-trifluoromethyl phenylboronic acid,2-trifluoromethylphenylboronic acid,2-trifluoromethyl phenyl boronic acid,2-trifluoromethyl benzeneboronic acid,2-trifluoromethyl phenyl boranediol,o-trifluoromethylphenylboronic acid,2-boronobenzotrifluoride,alpha,alpha,alpha-trifluoro-o-tolueneboronic acid PubChem CID: 2734387 IUPAC Name: [2-(trifluoromethyl)phenyl]boronic acid SMILES: B(C1=CC=CC=C1C(F)(F)F)(O)O

PubChem CID 2734387
CAS 1423-27-4
Molecular Weight (g/mol) 189.928
MDL Number MFCD00236059
SMILES B(C1=CC=CC=C1C(F)(F)F)(O)O
Synonym 2-trifluoromethyl phenylboronic acid,2-trifluoromethylphenylboronic acid,2-trifluoromethyl phenyl boronic acid,2-trifluoromethyl benzeneboronic acid,2-trifluoromethyl phenyl boranediol,o-trifluoromethylphenylboronic acid,2-boronobenzotrifluoride,alpha,alpha,alpha-trifluoro-o-tolueneboronic acid
IUPAC Name [2-(trifluoromethyl)phenyl]boronic acid
InChI Key JNSBEPKGFVENFS-UHFFFAOYSA-N
Molecular Formula C7H6BF3O2
8

1-[4-(Trifluoromethyl)phenyl]ethanol, 96%

CAS: 1737-26-4 Molecular Formula: C9H9F3O Molecular Weight (g/mol): 190.165 MDL Number: MFCD00039618 InChI Key: YMXIDIAEXNLCFT-UHFFFAOYSA-N Synonym: 1-4-trifluoromethyl phenyl ethanol,1-4-trifluoromethyl phenyl ethan-1-ol,a-methyl-4-trifluoromethylbenzyl alcohol,alpha-methyl-4-trifluoromethylbenzyl alcohol,alpha-methyl-4-trifluoromethyl benzyl alcohol,acmc-1boxb,1-4-trifluoromethylphenyl-ethanol,1-4-trifluoromethyl-phenyl-ethanol,alpha-methyl-4 trifluoromethyl benzyl alcohol PubChem CID: 137186 IUPAC Name: 1-[4-(trifluoromethyl)phenyl]ethanol SMILES: CC(C1=CC=C(C=C1)C(F)(F)F)O

PubChem CID 137186
CAS 1737-26-4
Molecular Weight (g/mol) 190.165
MDL Number MFCD00039618
SMILES CC(C1=CC=C(C=C1)C(F)(F)F)O
Synonym 1-4-trifluoromethyl phenyl ethanol,1-4-trifluoromethyl phenyl ethan-1-ol,a-methyl-4-trifluoromethylbenzyl alcohol,alpha-methyl-4-trifluoromethylbenzyl alcohol,alpha-methyl-4-trifluoromethyl benzyl alcohol,acmc-1boxb,1-4-trifluoromethylphenyl-ethanol,1-4-trifluoromethyl-phenyl-ethanol,alpha-methyl-4 trifluoromethyl benzyl alcohol
IUPAC Name 1-[4-(trifluoromethyl)phenyl]ethanol
InChI Key YMXIDIAEXNLCFT-UHFFFAOYSA-N
Molecular Formula C9H9F3O
9

2-Chloro-5-(trifluoromethyl)benzeneboronic acid, 96%

CAS: 182344-18-9 Molecular Formula: C7H5BClF3O2 Molecular Weight (g/mol): 224.37 MDL Number: MFCD00797335 InChI Key: YVMXEHZEYONARR-UHFFFAOYSA-N Synonym: 2-chloro-5-trifluoromethyl phenylboronic acid,2-chloro-5-trifluoromethyl benzeneboronic acid,2-chloro-5-trifluoromethylphenylboronic acid,2-chloro-5-trifluoromethyl phenyl boronic acid,2-chloro-5-trifluoromethyl phenylboronicacid,boronic acid, 2-chloro-5-trifluoromethyl phenyl,pubchem1800,acmc-1c23a,ksc489k6p PubChem CID: 2782670 IUPAC Name: [2-chloro-5-(trifluoromethyl)phenyl]boronic acid SMILES: B(C1=C(C=CC(=C1)C(F)(F)F)Cl)(O)O

PubChem CID 2782670
CAS 182344-18-9
Molecular Weight (g/mol) 224.37
MDL Number MFCD00797335
SMILES B(C1=C(C=CC(=C1)C(F)(F)F)Cl)(O)O
Synonym 2-chloro-5-trifluoromethyl phenylboronic acid,2-chloro-5-trifluoromethyl benzeneboronic acid,2-chloro-5-trifluoromethylphenylboronic acid,2-chloro-5-trifluoromethyl phenyl boronic acid,2-chloro-5-trifluoromethyl phenylboronicacid,boronic acid, 2-chloro-5-trifluoromethyl phenyl,pubchem1800,acmc-1c23a,ksc489k6p
IUPAC Name [2-chloro-5-(trifluoromethyl)phenyl]boronic acid
InChI Key YVMXEHZEYONARR-UHFFFAOYSA-N
Molecular Formula C7H5BClF3O2
10

2-Nitro-4-(trifluoromethyl)phenol, 98%

CAS: 400-99-7 Molecular Formula: C7H4F3NO3 Molecular Weight (g/mol): 207.11 MDL Number: MFCD00009791 InChI Key: XZEDEVRSUANQEM-UHFFFAOYSA-N Synonym: 2-nitro-4-trifluoromethyl phenol,4-hydroxy-3-nitrobenzotrifluoride,phenol, 2-nitro-4-trifluoromethyl,2-nitro-4-trifluoromethylphenol,2-nitro-alpha,alpha,alpha-trifluoro-p-cresol,4-hydroxy-3-nitrobenzotrifluoroide,p-cresol, 2-nitro-alpha,alpha,alpha-trifluoro,2-nitro-4-trifluoromethyl-phenol,pubchem4150,4-06-00-02150 beilstein handbook reference PubChem CID: 9816 IUPAC Name: 2-nitro-4-(trifluoromethyl)phenol SMILES: OC1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F

PubChem CID 9816
CAS 400-99-7
Molecular Weight (g/mol) 207.11
MDL Number MFCD00009791
SMILES OC1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F
Synonym 2-nitro-4-trifluoromethyl phenol,4-hydroxy-3-nitrobenzotrifluoride,phenol, 2-nitro-4-trifluoromethyl,2-nitro-4-trifluoromethylphenol,2-nitro-alpha,alpha,alpha-trifluoro-p-cresol,4-hydroxy-3-nitrobenzotrifluoroide,p-cresol, 2-nitro-alpha,alpha,alpha-trifluoro,2-nitro-4-trifluoromethyl-phenol,pubchem4150,4-06-00-02150 beilstein handbook reference
IUPAC Name 2-nitro-4-(trifluoromethyl)phenol
InChI Key XZEDEVRSUANQEM-UHFFFAOYSA-N
Molecular Formula C7H4F3NO3
11

2-Chloro-5-nitrobenzotrifluoride, 98%

CAS: 777-37-7 Molecular Formula: C7H3ClF3NO2 Molecular Weight (g/mol): 225.55 MDL Number: MFCD00007296 InChI Key: HQROXDLWVGFPDE-UHFFFAOYSA-N Synonym: 2-chloro-5-nitrobenzotrifluoride,1-chloro-4-nitro-2-trifluoromethyl benzene,4-chloro-3-trifluoromethyl nitrobenzene,benzene, 1-chloro-4-nitro-2-trifluoromethyl,3-trifluoromethyl-4-chloronitrobenzene,2-trifluoromethyl-4-nitrochlorobenzene,2-chloro-5-nitro-a,a,a-trifluorotoluene,4-nitro-2-trifluoromethyl chlorobenzene,1-chloro-2-trifluoromethyl-4-nitrobenzene,5-nitro-2-chlorobenzotrifluoride PubChem CID: 61213 IUPAC Name: 1-chloro-4-nitro-2-(trifluoromethyl)benzene SMILES: [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(F)(F)F

PubChem CID 61213
CAS 777-37-7
Molecular Weight (g/mol) 225.55
MDL Number MFCD00007296
SMILES [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(F)(F)F
Synonym 2-chloro-5-nitrobenzotrifluoride,1-chloro-4-nitro-2-trifluoromethyl benzene,4-chloro-3-trifluoromethyl nitrobenzene,benzene, 1-chloro-4-nitro-2-trifluoromethyl,3-trifluoromethyl-4-chloronitrobenzene,2-trifluoromethyl-4-nitrochlorobenzene,2-chloro-5-nitro-a,a,a-trifluorotoluene,4-nitro-2-trifluoromethyl chlorobenzene,1-chloro-2-trifluoromethyl-4-nitrobenzene,5-nitro-2-chlorobenzotrifluoride
IUPAC Name 1-chloro-4-nitro-2-(trifluoromethyl)benzene
InChI Key HQROXDLWVGFPDE-UHFFFAOYSA-N
Molecular Formula C7H3ClF3NO2
12

1-Bromo-3,5-bis(trifluoromethyl)benzene, 98%

CAS: 328-70-1 Molecular Formula: C8H3BrF6 Molecular Weight (g/mol): 293.006 MDL Number: MFCD00000381 InChI Key: CSVCVIHEBDJTCJ-UHFFFAOYSA-N Synonym: 3,5-bis trifluoromethyl bromobenzene,1-bromo-3,5-bis trifluoromethyl benzene,1,3-bis trifluoromethyl-5-bromobenzene,mbt-br,3,5-di trifluoromethyl bromobenzene,3,5-bis trifluoromethyl-1-bromobenzene,3,5-bis-trifluoromethylbromobenzene,benzene, 1-bromo-3,5-bis trifluoromethyl,3,5-bis trifluoromethyl phenyl bromide,1-bromo-3,5-bis-trifluoromethyl-benzene PubChem CID: 67602 IUPAC Name: 1-bromo-3,5-bis(trifluoromethyl)benzene SMILES: C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F

PubChem CID 67602
CAS 328-70-1
Molecular Weight (g/mol) 293.006
MDL Number MFCD00000381
SMILES C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
Synonym 3,5-bis trifluoromethyl bromobenzene,1-bromo-3,5-bis trifluoromethyl benzene,1,3-bis trifluoromethyl-5-bromobenzene,mbt-br,3,5-di trifluoromethyl bromobenzene,3,5-bis trifluoromethyl-1-bromobenzene,3,5-bis-trifluoromethylbromobenzene,benzene, 1-bromo-3,5-bis trifluoromethyl,3,5-bis trifluoromethyl phenyl bromide,1-bromo-3,5-bis-trifluoromethyl-benzene
IUPAC Name 1-bromo-3,5-bis(trifluoromethyl)benzene
InChI Key CSVCVIHEBDJTCJ-UHFFFAOYSA-N
Molecular Formula C8H3BrF6
13

2-Iodobenzotrifluoride, 99%

CAS: 444-29-1 Molecular Formula: C7H4F3I Molecular Weight (g/mol): 272.009 MDL Number: MFCD00001041 InChI Key: IGZGUYVVBABKOY-UHFFFAOYSA-N Synonym: 2-iodobenzotrifluoride,1-iodo-2-trifluoromethyl benzene,o-iodobenzotrifluoride,benzene, 1-iodo-2-trifluoromethyl,2-iodobenztrifluoride,o-trifluoromethyliodobenzene,2-iodo-alpha,alpha,alpha-trifluorotoluene,iodobenzotrifluoride,2-iodo-a,a,a-trifluorotoluene,2-iodobenzotrifloride PubChem CID: 67957 IUPAC Name: 1-iodo-2-(trifluoromethyl)benzene SMILES: C1=CC=C(C(=C1)C(F)(F)F)I

PubChem CID 67957
CAS 444-29-1
Molecular Weight (g/mol) 272.009
MDL Number MFCD00001041
SMILES C1=CC=C(C(=C1)C(F)(F)F)I
Synonym 2-iodobenzotrifluoride,1-iodo-2-trifluoromethyl benzene,o-iodobenzotrifluoride,benzene, 1-iodo-2-trifluoromethyl,2-iodobenztrifluoride,o-trifluoromethyliodobenzene,2-iodo-alpha,alpha,alpha-trifluorotoluene,iodobenzotrifluoride,2-iodo-a,a,a-trifluorotoluene,2-iodobenzotrifloride
IUPAC Name 1-iodo-2-(trifluoromethyl)benzene
InChI Key IGZGUYVVBABKOY-UHFFFAOYSA-N
Molecular Formula C7H4F3I
14

2-(Trifluoromethyl)benzaldehyde, 98%

CAS: 447-61-0 Molecular Formula: C8H5F3O Molecular Weight (g/mol): 174.122 MDL Number: MFCD00003337 InChI Key: ZDVRPKUWYQVVDX-UHFFFAOYSA-N Synonym: 2-trifluoromethyl benzaldehyde,o-trifluoromethyl benzaldehyde,o-trifluoromethylbenzaldehyde,alpha,alpha,alpha-trifluoro-o-tolualdehyde,benzaldehyde, 2-trifluoromethyl,2-trifluoromethyl-benzaldehyde,ortho-trifluoromethyl-benzaldehyde,otf-bad,trifluoromethylbenzaldehyde PubChem CID: 123067 IUPAC Name: 2-(trifluoromethyl)benzaldehyde SMILES: C1=CC=C(C(=C1)C=O)C(F)(F)F

PubChem CID 123067
CAS 447-61-0
Molecular Weight (g/mol) 174.122
MDL Number MFCD00003337
SMILES C1=CC=C(C(=C1)C=O)C(F)(F)F
Synonym 2-trifluoromethyl benzaldehyde,o-trifluoromethyl benzaldehyde,o-trifluoromethylbenzaldehyde,alpha,alpha,alpha-trifluoro-o-tolualdehyde,benzaldehyde, 2-trifluoromethyl,2-trifluoromethyl-benzaldehyde,ortho-trifluoromethyl-benzaldehyde,otf-bad,trifluoromethylbenzaldehyde
IUPAC Name 2-(trifluoromethyl)benzaldehyde
InChI Key ZDVRPKUWYQVVDX-UHFFFAOYSA-N
Molecular Formula C8H5F3O
15

3-(Trifluoromethyl)benzoic acid, 98+%

CAS: 454-92-2 Molecular Formula: C8H5F3O2 Molecular Weight (g/mol): 190.12 MDL Number: MFCD00002519 InChI Key: FQXQBFUUVCDIRK-UHFFFAOYSA-N Synonym: 3-trifluoromethyl benzoic acid,m-trifluoromethylbenzoic acid,alpha,alpha,alpha-trifluoro-m-toluic acid,3-carboxybenzotrifluoride,3-trifluoromethyl-benzoic acid,benzoic acid, 3-trifluoromethyl,m-trifluoromethyl benzoic acid,3-trifluoromethyl benzoicacid,m-carboxybenzotrifluoride,a,a,a-trifluoro-m-toluic acid PubChem CID: 9963 ChEBI: CHEBI:60695 IUPAC Name: 3-(trifluoromethyl)benzoic acid SMILES: OC(=O)C1=CC=CC(=C1)C(F)(F)F

PubChem CID 9963
CAS 454-92-2
Molecular Weight (g/mol) 190.12
ChEBI CHEBI:60695
MDL Number MFCD00002519
SMILES OC(=O)C1=CC=CC(=C1)C(F)(F)F
Synonym 3-trifluoromethyl benzoic acid,m-trifluoromethylbenzoic acid,alpha,alpha,alpha-trifluoro-m-toluic acid,3-carboxybenzotrifluoride,3-trifluoromethyl-benzoic acid,benzoic acid, 3-trifluoromethyl,m-trifluoromethyl benzoic acid,3-trifluoromethyl benzoicacid,m-carboxybenzotrifluoride,a,a,a-trifluoro-m-toluic acid
IUPAC Name 3-(trifluoromethyl)benzoic acid
InChI Key FQXQBFUUVCDIRK-UHFFFAOYSA-N
Molecular Formula C8H5F3O2