Organic zwitterions

Organic zwitterions (from the German Zwitter meaning hermaphrodite) are organic molecules that contain the same number of positively charged functional groups and negatively charged functional groups; also called inner salts.

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3-Chloro-4-nitroaniline, 95%

CAS: 825-41-2 Molecular Formula: C6H5ClN2O2 Molecular Weight (g/mol): 172.568 MDL Number: MFCD00085922 InChI Key: LDSIOPGMLLPSSR-UHFFFAOYSA-N Synonym: benzenamine, 3-chloro-4-nitro,aniline, 3-chloro-4-nitro,3-chlor-4-nitroanilin,3-chloro-4-nitrobenzenamine,zlchem 908,pubchem9594,acmc-209ppd,2-chloro-4-aminonitrobenzene,4-amino-2-chloronitrobenzene,3-chloro-4-nitro-phenylamine PubChem CID: 69996 IUPAC Name: 3-chloro-4-nitroaniline SMILES: C1=CC(=C(C=C1N)Cl)[N+](=O)[O-]

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PubChem CID	69996
CAS	825-41-2
Molecular Weight (g/mol)	172.568
MDL Number	MFCD00085922
SMILES	C1=CC(=C(C=C1N)Cl)[N+](=O)[O-]
Synonym	benzenamine, 3-chloro-4-nitro,aniline, 3-chloro-4-nitro,3-chlor-4-nitroanilin,3-chloro-4-nitrobenzenamine,zlchem 908,pubchem9594,acmc-209ppd,2-chloro-4-aminonitrobenzene,4-amino-2-chloronitrobenzene,3-chloro-4-nitro-phenylamine
IUPAC Name	3-chloro-4-nitroaniline
InChI Key	LDSIOPGMLLPSSR-UHFFFAOYSA-N
Molecular Formula	C6H5ClN2O2

Antimony(III) isopropoxide, 99.9% (metals basis)

CAS: 18770-47-3 Molecular Formula: C9H21O3Sb Molecular Weight (g/mol): 299.024 MDL Number: MFCD00143623 InChI Key: HYPTXUAFIRUIRD-UHFFFAOYSA-N Synonym: antimony iii isopropoxide,antimony 3+ tripropan-2-olate,triisopropoxyantimony,acmc-209epx,antimony iii propan-2-olate,antimony 3+ ; propan-2-olate,2-propanol,antimony 3+ salt 9ci,antimony 3+ ion tris propan-2-olate,antimony 3+ tris propan-2-olate PubChem CID: 3034303 IUPAC Name: antimony(3+);propan-2-olate SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Sb+3]

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PubChem CID	3034303
CAS	18770-47-3
Molecular Weight (g/mol)	299.024
MDL Number	MFCD00143623
SMILES	CC(C)[O-].CC(C)[O-].CC(C)[O-].[Sb+3]
Synonym	antimony iii isopropoxide,antimony 3+ tripropan-2-olate,triisopropoxyantimony,acmc-209epx,antimony iii propan-2-olate,antimony 3+ ; propan-2-olate,2-propanol,antimony 3+ salt 9ci,antimony 3+ ion tris propan-2-olate,antimony 3+ tris propan-2-olate
IUPAC Name	antimony(3+);propan-2-olate
InChI Key	HYPTXUAFIRUIRD-UHFFFAOYSA-N
Molecular Formula	C9H21O3Sb

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2-Methyl-2-nitro-1,3-propanediol, 97%

CAS: 77-49-6 Molecular Formula: C4H9NO4 Molecular Weight (g/mol): 135.12 MDL Number: MFCD00024812 InChI Key: LOTYADDQWWVBDJ-UHFFFAOYSA-N Synonym: 2-methyl-2-nitro-1,3-propanediol,nmpd,2-nitro-2-methyl-1,3-propanediol,nitroisobutylglycol,1,3-propanediol, 2-methyl-2-nitro,2-methyl-2-nitropropanediol,1,1-dimethylol-1-nitroethane,caswell no. 573n,epa pesticide chemical code 573900,acmc-1basy PubChem CID: 6480 IUPAC Name: 2-methyl-2-nitropropane-1,3-diol SMILES: CC(CO)(CO)[N+]([O-])=O

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PubChem CID	6480
CAS	77-49-6
Molecular Weight (g/mol)	135.12
MDL Number	MFCD00024812
SMILES	CC(CO)(CO)[N+]([O-])=O
Synonym	2-methyl-2-nitro-1,3-propanediol,nmpd,2-nitro-2-methyl-1,3-propanediol,nitroisobutylglycol,1,3-propanediol, 2-methyl-2-nitro,2-methyl-2-nitropropanediol,1,1-dimethylol-1-nitroethane,caswell no. 573n,epa pesticide chemical code 573900,acmc-1basy
IUPAC Name	2-methyl-2-nitropropane-1,3-diol
InChI Key	LOTYADDQWWVBDJ-UHFFFAOYSA-N
Molecular Formula	C4H9NO4

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4-Fluoro-2-nitroaniline, 98%

CAS: 364-78-3 Molecular Formula: C6H5FN2O2 Molecular Weight (g/mol): 156.12 MDL Number: MFCD00007830 InChI Key: PUGDHSSOXPHLPT-UHFFFAOYSA-N Synonym: 2-nitro-4-fluoroaniline,4-fluoro-2-nitrophenylamine,4-fluoro-2-nitrobenzeneamine,4-fluoro-2-nitrobenzenamine,benzenamine, 4-fluoro-2-nitro,2-amino-5-fluoronitrobenzene,4-fluoro-2-nitro-aniline,4-fluoro-2-nitro-phenylamine,4-fluor-2-nitroanilin,pubchem3421 PubChem CID: 67769 IUPAC Name: 4-fluoro-2-nitroaniline SMILES: NC1=CC=C(F)C=C1[N+]([O-])=O

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PubChem CID	67769
CAS	364-78-3
Molecular Weight (g/mol)	156.12
MDL Number	MFCD00007830
SMILES	NC1=CC=C(F)C=C1[N+]([O-])=O
Synonym	2-nitro-4-fluoroaniline,4-fluoro-2-nitrophenylamine,4-fluoro-2-nitrobenzeneamine,4-fluoro-2-nitrobenzenamine,benzenamine, 4-fluoro-2-nitro,2-amino-5-fluoronitrobenzene,4-fluoro-2-nitro-aniline,4-fluoro-2-nitro-phenylamine,4-fluor-2-nitroanilin,pubchem3421
IUPAC Name	4-fluoro-2-nitroaniline
InChI Key	PUGDHSSOXPHLPT-UHFFFAOYSA-N
Molecular Formula	C6H5FN2O2

Tantalum(V) ethoxide, 99.999% (metals basis), Nb <100ppm

CAS: 6074-84-6 Molecular Formula: C10H25O5Ta Molecular Weight (g/mol): 406.25 MDL Number: MFCD00049785 InChI Key: HSXKFDGTKKAEHL-UHFFFAOYSA-N Synonym: tantalum v ethoxide,tantalum 5+ ethanolate,tantalum ethoxide,tantalum 5+ pentaethanolate,ethanol, tantalum 5+ salt,pentaethoxytantalum v,ethanol, tantalum 5+ salt 5:1,tantalum ethylate,pentaethyl tantalate,tantalum pentaethoxide PubChem CID: 160806 IUPAC Name: ethanolate;tantalum(5+) SMILES: CCO[Ta](OCC)(OCC)(OCC)OCC

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PubChem CID	160806
CAS	6074-84-6
Molecular Weight (g/mol)	406.25
MDL Number	MFCD00049785
SMILES	CCO[Ta](OCC)(OCC)(OCC)OCC
Synonym	tantalum v ethoxide,tantalum 5+ ethanolate,tantalum ethoxide,tantalum 5+ pentaethanolate,ethanol, tantalum 5+ salt,pentaethoxytantalum v,ethanol, tantalum 5+ salt 5:1,tantalum ethylate,pentaethyl tantalate,tantalum pentaethoxide
IUPAC Name	ethanolate;tantalum(5+)
InChI Key	HSXKFDGTKKAEHL-UHFFFAOYSA-N
Molecular Formula	C10H25O5Ta

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5-Fluoro-2-nitroaniline, 97%

CAS: 2369-11-1 Molecular Formula: C6H5FN2O2 Molecular Weight (g/mol): 156.12 MDL Number: MFCD00034065 InChI Key: PEDMFCHWOVJDNW-UHFFFAOYSA-N IUPAC Name: 5-fluoro-2-nitroaniline

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CAS	2369-11-1
Molecular Weight (g/mol)	156.12
MDL Number	MFCD00034065
IUPAC Name	5-fluoro-2-nitroaniline
InChI Key	PEDMFCHWOVJDNW-UHFFFAOYSA-N
Molecular Formula	C6H5FN2O2

Manganese(II) methoxide

CAS: 7245-20-7 Molecular Formula: C2H6MnO2 Molecular Weight (g/mol): 117.006 MDL Number: MFCD00061476 InChI Key: UQIRCVPINUNHQY-UHFFFAOYSA-N Synonym: manganese ii methoxide,acmc-20akkm,dimethoxymanganese ii,manganese ii bis methoxide,manganese 2+ bis methoxide,manganese 2+ ion bis methoxide PubChem CID: 10219413 IUPAC Name: manganese(2+);methanolate SMILES: C[O-].C[O-].[Mn+2]

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PubChem CID	10219413
CAS	7245-20-7
Molecular Weight (g/mol)	117.006
MDL Number	MFCD00061476
SMILES	C[O-].C[O-].[Mn+2]
Synonym	manganese ii methoxide,acmc-20akkm,dimethoxymanganese ii,manganese ii bis methoxide,manganese 2+ bis methoxide,manganese 2+ ion bis methoxide
IUPAC Name	manganese(2+);methanolate
InChI Key	UQIRCVPINUNHQY-UHFFFAOYSA-N
Molecular Formula	C2H6MnO2

Titanium(IV) isopropoxide, 99.995% (metals basis)

CAS: 546-68-9 Molecular Formula: C12H28O4Ti Molecular Weight (g/mol): 284.219 MDL Number: MFCD00008871 InChI Key: VXUYXOFXAQZZMF-UHFFFAOYSA-N Synonym: titanium tetraisopropanolate,titanium iv isopropoxide,tetraisopropyl orthotitanate,titanium isopropoxide,titanium tetraisopropylate,titanium isopropylate,ti isopropylate,tetraisopropoxytitanium iv,isopropyl orthotitanate,tetraisopropyl titanate PubChem CID: 11026 IUPAC Name: propan-2-olate;titanium(4+) SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]

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PubChem CID	11026
CAS	546-68-9
Molecular Weight (g/mol)	284.219
MDL Number	MFCD00008871
SMILES	CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
Synonym	titanium tetraisopropanolate,titanium iv isopropoxide,tetraisopropyl orthotitanate,titanium isopropoxide,titanium tetraisopropylate,titanium isopropylate,ti isopropylate,tetraisopropoxytitanium iv,isopropyl orthotitanate,tetraisopropyl titanate
IUPAC Name	propan-2-olate;titanium(4+)
InChI Key	VXUYXOFXAQZZMF-UHFFFAOYSA-N
Molecular Formula	C12H28O4Ti

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2-(4-Nitrophenyl)ethanol, 98%

CAS: 100-27-6 Molecular Formula: C8H9NO3 Molecular Weight (g/mol): 167.164 MDL Number: MFCD00010202 InChI Key: IKMXRUOZUUKSON-UHFFFAOYSA-N Synonym: 4-nitrophenethyl alcohol,2-4-nitrophenyl ethanol,4-nitrobenzeneethanol,2-p-nitrophenyl ethanol,benzeneethanol, 4-nitro,p-nitrophenethyl alcohol,2-4-nitrophenyl ethan-1-ol,phenethyl alcohol, p-nitro,ccris 6079,4-nitrophenethylalcohol PubChem CID: 7494 IUPAC Name: 2-(4-nitrophenyl)ethanol SMILES: C1=CC(=CC=C1CCO)[N+](=O)[O-]

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PubChem CID	7494
CAS	100-27-6
Molecular Weight (g/mol)	167.164
MDL Number	MFCD00010202
SMILES	C1=CC(=CC=C1CCO)[N+](=O)[O-]
Synonym	4-nitrophenethyl alcohol,2-4-nitrophenyl ethanol,4-nitrobenzeneethanol,2-p-nitrophenyl ethanol,benzeneethanol, 4-nitro,p-nitrophenethyl alcohol,2-4-nitrophenyl ethan-1-ol,phenethyl alcohol, p-nitro,ccris 6079,4-nitrophenethylalcohol
IUPAC Name	2-(4-nitrophenyl)ethanol
InChI Key	IKMXRUOZUUKSON-UHFFFAOYSA-N
Molecular Formula	C8H9NO3

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Titanium(IV) ethoxide, 33-35% TiO2

CAS: 3087-36-3 Molecular Formula: C₈H₂₀O₄Ti Molecular Weight (g/mol): 228.15 InChI Key: JMXKSZRRTHPKDL-UHFFFAOYSA-N Synonym: titanium iv ethoxide,ethyl titanate,titanium tetraethoxide,titanium ethoxide,tetraethyl titanate,titanium iv ethanolate,titanium 4+ tetraethanolate,titanium 4+ ethanolate PubChem CID: 76524 IUPAC Name: ethanolate;titanium(4+) SMILES: CC[O-].CC[O-].CC[O-].CC[O-].[Ti+4]

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PubChem CID	76524
CAS	3087-36-3
Molecular Weight (g/mol)	228.15
SMILES	CC[O-].CC[O-].CC[O-].CC[O-].[Ti+4]
Synonym	titanium iv ethoxide,ethyl titanate,titanium tetraethoxide,titanium ethoxide,tetraethyl titanate,titanium iv ethanolate,titanium 4+ tetraethanolate,titanium 4+ ethanolate
IUPAC Name	ethanolate;titanium(4+)
InChI Key	JMXKSZRRTHPKDL-UHFFFAOYSA-N
Molecular Formula	C₈H₂₀O₄Ti

Iron(III) isopropoxide, 2.5% w/v in isopropanol

CAS: 14995-22-3 Molecular Formula: C9H21FeO3 Molecular Weight (g/mol): 233.109 MDL Number: MFCD00070436 InChI Key: QUHDSMAREWXWFM-UHFFFAOYSA-N Synonym: iron 3+ ;propan-2-olate,iron iii i-propoxide,triisopropoxyiron iii,2-propanol, iron 3+ salt 9ci,iron 3+ ion tris propan-2-olate,iron 3+ tris propan-2-olate,iron iii i-propoxide 99.9+%-fe PubChem CID: 11961763 IUPAC Name: iron(3+);propan-2-olate SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Fe+3]

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PubChem CID	11961763
CAS	14995-22-3
Molecular Weight (g/mol)	233.109
MDL Number	MFCD00070436
SMILES	CC(C)[O-].CC(C)[O-].CC(C)[O-].[Fe+3]
Synonym	iron 3+ ;propan-2-olate,iron iii i-propoxide,triisopropoxyiron iii,2-propanol, iron 3+ salt 9ci,iron 3+ ion tris propan-2-olate,iron 3+ tris propan-2-olate,iron iii i-propoxide 99.9+%-fe
IUPAC Name	iron(3+);propan-2-olate
InChI Key	QUHDSMAREWXWFM-UHFFFAOYSA-N
Molecular Formula	C9H21FeO3

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4-Nitro-1H-pyrazole-3-carboxylic acid, 98%, Thermo Scientific Chemicals

CAS: 5334-40-7 Molecular Formula: C4H3N3O4 Molecular Weight (g/mol): 157.085 MDL Number: MFCD00090899 InChI Key: ZMAXXOYJWZZQBK-UHFFFAOYSA-N Synonym: 4-nitro-1h-pyrazole-3-carboxylic acid,4-nitropyrazole-3-carboxylic acid,4-nitro-3-pyrazolecarboxylic acid,4-nitro-1h-pyrazole-5-carboxylic acid,1h-pyrazole-3-carboxylic acid, 4-nitro,4-nitro-2h-pyrazole-3-carboxylic acid,4-nitro pyrazole-3-carboxylic acid,4-nitro-pyrazole-3-carboxylic acid,4-hydroxynitroso-1h-pyrazole-3-carboxylic acid,nitropyrazolecarboxylic PubChem CID: 219739 SMILES: C1=NNC(=C1[N+](=O)[O-])C(=O)O

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PubChem CID	219739
CAS	5334-40-7
Molecular Weight (g/mol)	157.085
MDL Number	MFCD00090899
SMILES	C1=NNC(=C1[N+](=O)[O-])C(=O)O
Synonym	4-nitro-1h-pyrazole-3-carboxylic acid,4-nitropyrazole-3-carboxylic acid,4-nitro-3-pyrazolecarboxylic acid,4-nitro-1h-pyrazole-5-carboxylic acid,1h-pyrazole-3-carboxylic acid, 4-nitro,4-nitro-2h-pyrazole-3-carboxylic acid,4-nitro pyrazole-3-carboxylic acid,4-nitro-pyrazole-3-carboxylic acid,4-hydroxynitroso-1h-pyrazole-3-carboxylic acid,nitropyrazolecarboxylic
InChI Key	ZMAXXOYJWZZQBK-UHFFFAOYSA-N
Molecular Formula	C4H3N3O4

GW 9662, Thermo Scientific Chemicals

CAS: 22978-25-2 Molecular Formula: C13H9ClN2O3 Molecular Weight (g/mol): 276.676 MDL Number: MFCD01215270 InChI Key: DNTSIBUQMRRYIU-UHFFFAOYSA-N Synonym: 2-chloro-5-nitrobenzanilide,2-chloro-5-nitro-n-phenyl-benzamide,2-chloro-5-nitro-n-4-phenylbenzamide,2-chloro-5-nitrophenyl-n-benzamide,tocris-1508,spectrum5_001989,lopac-m-6191,d00acx,d05thb,dsstox_cid_20723 PubChem CID: 644213 ChEBI: CHEBI:79993 IUPAC Name: 2-chloro-5-nitro-N-phenylbenzamide SMILES: C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

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PubChem CID	644213
CAS	22978-25-2
Molecular Weight (g/mol)	276.676
ChEBI	CHEBI:79993
MDL Number	MFCD01215270
SMILES	C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
Synonym	2-chloro-5-nitrobenzanilide,2-chloro-5-nitro-n-phenyl-benzamide,2-chloro-5-nitro-n-4-phenylbenzamide,2-chloro-5-nitrophenyl-n-benzamide,tocris-1508,spectrum5_001989,lopac-m-6191,d00acx,d05thb,dsstox_cid_20723
IUPAC Name	2-chloro-5-nitro-N-phenylbenzamide
InChI Key	DNTSIBUQMRRYIU-UHFFFAOYSA-N
Molecular Formula	C13H9ClN2O3

2-Nitro-1-propanol, 97%

CAS: 2902-96-7 Molecular Formula: C3H7NO3 Molecular Weight (g/mol): 105.09 MDL Number: MFCD00007398 InChI Key: PCNWBUOSTLGPMI-UHFFFAOYNA-N Synonym: 2-nitro-1-propanol,2-nitropropanol,1-propanol, 2-nitro,2-nitropropanol-1,ccris 5045,2-nitro-propan-1-ol,acmc-20anp9,1-hydroxy-2-nitropropane,1-propanol, 2-nitro-8ci PubChem CID: 92187 IUPAC Name: 2-nitropropan-1-ol SMILES: CC(CO)[N+]([O-])=O

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PubChem CID	92187
CAS	2902-96-7
Molecular Weight (g/mol)	105.09
MDL Number	MFCD00007398
SMILES	CC(CO)[N+]([O-])=O
Synonym	2-nitro-1-propanol,2-nitropropanol,1-propanol, 2-nitro,2-nitropropanol-1,ccris 5045,2-nitro-propan-1-ol,acmc-20anp9,1-hydroxy-2-nitropropane,1-propanol, 2-nitro-8ci
IUPAC Name	2-nitropropan-1-ol
InChI Key	PCNWBUOSTLGPMI-UHFFFAOYNA-N
Molecular Formula	C3H7NO3

Niobium(V) ethoxide, 99.99% (metals basis), Ta <500ppm

CAS: 3236-82-6 Molecular Formula: C10H25NbO5 Molecular Weight (g/mol): 318.21 MDL Number: MFCD00015122 InChI Key: ZTILUDNICMILKJ-UHFFFAOYSA-N Synonym: niobium ethoxide,niobium 5+ ethanolate,ethanol, niobium 5+ salt,niobium 5+ ion pentakis ethoxide,pentaethoxyniobium,niobium pentaethoxide,ethanol, niobium 5+ salt 5:1,acmc-1cmht,niobium v pentaethoxide,ethanolate; niobium 5+ PubChem CID: 160675 IUPAC Name: ethanolate;niobium(5+) SMILES: CCO[Nb](OCC)(OCC)(OCC)OCC

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PubChem CID	160675
CAS	3236-82-6
Molecular Weight (g/mol)	318.21
MDL Number	MFCD00015122
SMILES	CCO[Nb](OCC)(OCC)(OCC)OCC
Synonym	niobium ethoxide,niobium 5+ ethanolate,ethanol, niobium 5+ salt,niobium 5+ ion pentakis ethoxide,pentaethoxyniobium,niobium pentaethoxide,ethanol, niobium 5+ salt 5:1,acmc-1cmht,niobium v pentaethoxide,ethanolate; niobium 5+
IUPAC Name	ethanolate;niobium(5+)
InChI Key	ZTILUDNICMILKJ-UHFFFAOYSA-N
Molecular Formula	C10H25NbO5

Organic zwitterions

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