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Nitrobenzoic acids and derivatives

Organic compounds that consist of benzoic acid with a nitro group substitution; a nitro group has a nitrogen atom bonded to two oxygen groups in a single and a double bond. Includes compounds that are directly derived from nitrobenzoic acid.
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1 – 15 of 134 results
1

5,5'-Dithiobis(2-nitrobenzoic acid), 99%

CAS: 69-78-3 Molecular Formula: C14H8N2O8S2 Molecular Weight (g/mol): 396.34 MDL Number: MFCD00007140 InChI Key: KIUMMUBSPKGMOY-UHFFFAOYSA-N Synonym: dtnb,5,5'-dithiobis 2-nitrobenzoic acid,ellman's reagent,3-carboxy-4-nitrophenyl disulfide,dithionitrobenzoic acid,dithiobisnitrobenzoic acid,5,5'-disulfanediylbis 2-nitrobenzoic acid,benzoic acid, 3,3'-dithiobis 6-nitro,3,3'-dithiobis 6-nitrobenzoic acid,5,5'-dithio-bis 2-nitrobenzoic acid PubChem CID: 6254 ChEBI: CHEBI:86228 IUPAC Name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid SMILES: OC(=O)C1=CC(SSC2=CC=C(C(=C2)C(O)=O)[N+]([O-])=O)=CC=C1[N+]([O-])=O

EDGE
PubChem CID 6254
CAS 69-78-3
Molecular Weight (g/mol) 396.34
ChEBI CHEBI:86228
MDL Number MFCD00007140
SMILES OC(=O)C1=CC(SSC2=CC=C(C(=C2)C(O)=O)[N+]([O-])=O)=CC=C1[N+]([O-])=O
Synonym dtnb,5,5'-dithiobis 2-nitrobenzoic acid,ellman's reagent,3-carboxy-4-nitrophenyl disulfide,dithionitrobenzoic acid,dithiobisnitrobenzoic acid,5,5'-disulfanediylbis 2-nitrobenzoic acid,benzoic acid, 3,3'-dithiobis 6-nitro,3,3'-dithiobis 6-nitrobenzoic acid,5,5'-dithio-bis 2-nitrobenzoic acid
IUPAC Name 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
InChI Key KIUMMUBSPKGMOY-UHFFFAOYSA-N
Molecular Formula C14H8N2O8S2
2

5-Nitroisophthalic acid, 97+%

CAS: 618-88-2 Molecular Formula: C8H5NO6 Molecular Weight (g/mol): 211.129 MDL Number: MFCD00007254 InChI Key: NBDAHKQJXVLAID-UHFFFAOYSA-N Synonym: 5-nitroisophthalic acid,5-nitrobenzene-1,3-dicarboxylic acid,5-nitro-1,3-benzenedicarboxylic acid,1,3-benzenedicarboxylic acid, 5-nitro,5-nitroisophthalicacid,5-nitro-m-phthalic acid,unii-g7rz7lc76u,isophthalic acid, 5-nitro,1-nitrobenzene-3,5-dicarboxylic acid,g7rz7lc76u PubChem CID: 12069 SMILES: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

PubChem CID 12069
CAS 618-88-2
Molecular Weight (g/mol) 211.129
MDL Number MFCD00007254
SMILES C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
Synonym 5-nitroisophthalic acid,5-nitrobenzene-1,3-dicarboxylic acid,5-nitro-1,3-benzenedicarboxylic acid,1,3-benzenedicarboxylic acid, 5-nitro,5-nitroisophthalicacid,5-nitro-m-phthalic acid,unii-g7rz7lc76u,isophthalic acid, 5-nitro,1-nitrobenzene-3,5-dicarboxylic acid,g7rz7lc76u
InChI Key NBDAHKQJXVLAID-UHFFFAOYSA-N
Molecular Formula C8H5NO6
3

Methyl 2-nitrobenzoate, 98+%

CAS: 606-27-9 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.147 MDL Number: MFCD00007136 InChI Key: AOXPHVNMBPFOFS-UHFFFAOYSA-N Synonym: methyl o-nitrobenzoate,benzoic acid, 2-nitro-, methyl ester,2-nitro-benzoic acid methyl ester,benzoic acid, o-nitro-, methyl ester,2-nitrobenzoic acid methyl ester,methyl-2-nitrobenzoate,methyl o-nitro benzoate,methyl ortho-nitrobenzoate,acmc-209ml4,nitrobenzoic acid methyl ester PubChem CID: 69072 IUPAC Name: methyl 2-nitrobenzoate SMILES: COC(=O)C1=CC=CC=C1[N+](=O)[O-]

PubChem CID 69072
CAS 606-27-9
Molecular Weight (g/mol) 181.147
MDL Number MFCD00007136
SMILES COC(=O)C1=CC=CC=C1[N+](=O)[O-]
Synonym methyl o-nitrobenzoate,benzoic acid, 2-nitro-, methyl ester,2-nitro-benzoic acid methyl ester,benzoic acid, o-nitro-, methyl ester,2-nitrobenzoic acid methyl ester,methyl-2-nitrobenzoate,methyl o-nitro benzoate,methyl ortho-nitrobenzoate,acmc-209ml4,nitrobenzoic acid methyl ester
IUPAC Name methyl 2-nitrobenzoate
InChI Key AOXPHVNMBPFOFS-UHFFFAOYSA-N
Molecular Formula C8H7NO4
4

5-Nitrosalicylic acid, 98%

CAS: 96-97-9 Molecular Formula: C7H5NO5 Molecular Weight (g/mol): 183.119 MDL Number: MFCD00007338 InChI Key: PPDRLQLKHRZIJC-UHFFFAOYSA-N Synonym: 5-nitrosalicylic acid,2-hydroxy-5-nitrobenzoic acid,anilotic acid,benzoic acid, 2-hydroxy-5-nitro,5-nitro-2-hydroxybenzoic acid,unii-82l9g7fyz3,2-hydroxy-5-nitro-benzoic acid,5-nitro-salicylic acid,salicylic acid, 5-nitro,5-nitro salicylic acid PubChem CID: 7318 ChEBI: CHEBI:61281 SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O

PubChem CID 7318
CAS 96-97-9
Molecular Weight (g/mol) 183.119
ChEBI CHEBI:61281
MDL Number MFCD00007338
SMILES C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O
Synonym 5-nitrosalicylic acid,2-hydroxy-5-nitrobenzoic acid,anilotic acid,benzoic acid, 2-hydroxy-5-nitro,5-nitro-2-hydroxybenzoic acid,unii-82l9g7fyz3,2-hydroxy-5-nitro-benzoic acid,5-nitro-salicylic acid,salicylic acid, 5-nitro,5-nitro salicylic acid
InChI Key PPDRLQLKHRZIJC-UHFFFAOYSA-N
Molecular Formula C7H5NO5
5

Methyl 2-fluoro-5-nitrobenzoate, 98%

CAS: 2965-22-2 Molecular Formula: C8H6FNO4 Molecular Weight (g/mol): 199.137 MDL Number: MFCD06203689 InChI Key: JZLONOOYIXEAHM-UHFFFAOYSA-N Synonym: methyl 2-fluoro-5-nitrobenzenecarboxylate,2-fluoro-5-nitrobenzoic acid methyl ester,5-nitro-2-fluorobenzoic acid methyl ester,benzoicacid, 2-fluoro-5-nitro-, methyl ester,benzoic acid, 2-fluoro-5-nitro-, methyl ester,methyl 2-fluoro-5-nitro-benzoate,acmc-209ha6,ksc563m1n,methyl2-fluoro-5-nitrobenzoate,4-fluoro-3-methoxycarbonyl nitrobenzene PubChem CID: 11217860 IUPAC Name: methyl 2-fluoro-5-nitrobenzoate SMILES: COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])F

PubChem CID 11217860
CAS 2965-22-2
Molecular Weight (g/mol) 199.137
MDL Number MFCD06203689
SMILES COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])F
Synonym methyl 2-fluoro-5-nitrobenzenecarboxylate,2-fluoro-5-nitrobenzoic acid methyl ester,5-nitro-2-fluorobenzoic acid methyl ester,benzoicacid, 2-fluoro-5-nitro-, methyl ester,benzoic acid, 2-fluoro-5-nitro-, methyl ester,methyl 2-fluoro-5-nitro-benzoate,acmc-209ha6,ksc563m1n,methyl2-fluoro-5-nitrobenzoate,4-fluoro-3-methoxycarbonyl nitrobenzene
IUPAC Name methyl 2-fluoro-5-nitrobenzoate
InChI Key JZLONOOYIXEAHM-UHFFFAOYSA-N
Molecular Formula C8H6FNO4
6

2-Methyl-5-nitrobenzoic acid, 98+%

CAS: 1975-52-6 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.147 MDL Number: MFCD00007371 InChI Key: DJRFJAVPROZZFL-UHFFFAOYSA-N Synonym: 2-methyl-5-nitrobenzoic acid,5-nitro-o-toluic acid,benzoic acid, 2-methyl-5-nitro,2-methyl-5-nitro-benzoic acid,5-nitro-2-methylbenzoic acid,rarechem al bo 0285,5-nitro-2-methyl benzoic acid,2-methyl-5-nitro benzoic acid,pubchem2244 PubChem CID: 519683 SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O

PubChem CID 519683
CAS 1975-52-6
Molecular Weight (g/mol) 181.147
MDL Number MFCD00007371
SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
Synonym 2-methyl-5-nitrobenzoic acid,5-nitro-o-toluic acid,benzoic acid, 2-methyl-5-nitro,2-methyl-5-nitro-benzoic acid,5-nitro-2-methylbenzoic acid,rarechem al bo 0285,5-nitro-2-methyl benzoic acid,2-methyl-5-nitro benzoic acid,pubchem2244
InChI Key DJRFJAVPROZZFL-UHFFFAOYSA-N
Molecular Formula C8H7NO4
7

Dimethyl 3-nitrophthalate, 98%

CAS: 13365-26-9 Molecular Formula: C10H9NO6 Molecular Weight (g/mol): 239.183 MDL Number: MFCD00017184 InChI Key: MLQMIKSBTAZNBK-UHFFFAOYSA-N PubChem CID: 249912 IUPAC Name: dimethyl 3-nitrobenzene-1,2-dicarboxylate SMILES: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC

PubChem CID 249912
CAS 13365-26-9
Molecular Weight (g/mol) 239.183
MDL Number MFCD00017184
SMILES COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC
IUPAC Name dimethyl 3-nitrobenzene-1,2-dicarboxylate
InChI Key MLQMIKSBTAZNBK-UHFFFAOYSA-N
Molecular Formula C10H9NO6
8

2-Methyl-4-nitrobenzoic acid, 97%

CAS: 1975-51-5 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.147 MDL Number: MFCD00210697 InChI Key: XXXOBNJIIZQSPT-UHFFFAOYSA-N Synonym: 2-methyl-4-nitrobenzoic acid,4-nitro-o-toluic acid,2-methyl-4-nitro-benzoic acid,2-methyl-4-nitrobenzoicacid,4-nitro-2-methylbenzoic acid,benzoic acid, 2-methyl-4-nitro,pubchem8363,acmc-1bsab,2-carboxy-5-nitrotoluene,2-methyl4-nitrobenzoic acid PubChem CID: 74790 SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O

PubChem CID 74790
CAS 1975-51-5
Molecular Weight (g/mol) 181.147
MDL Number MFCD00210697
SMILES CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
Synonym 2-methyl-4-nitrobenzoic acid,4-nitro-o-toluic acid,2-methyl-4-nitro-benzoic acid,2-methyl-4-nitrobenzoicacid,4-nitro-2-methylbenzoic acid,benzoic acid, 2-methyl-4-nitro,pubchem8363,acmc-1bsab,2-carboxy-5-nitrotoluene,2-methyl4-nitrobenzoic acid
InChI Key XXXOBNJIIZQSPT-UHFFFAOYSA-N
Molecular Formula C8H7NO4
9

Methyl 3-methyl-2-nitrobenzoate, 98%

CAS: 5471-82-9 Molecular Formula: C9H9NO4 Molecular Weight (g/mol): 195.174 MDL Number: MFCD01003947 InChI Key: NJHDBIXFFZVJGZ-UHFFFAOYSA-N Synonym: methyl3-methyl-2-nitrobenzoate,methyl 3-methyl-2-nitrobenzenecarboxylate,benzoic acid, 3-methyl-2-nitro-, methyl ester,2-nitro-3-methylbenzoic acid, methyl ester,3-methyl-2-nitrobenzoic acid methyl ester,pubchem10932,acmc-1ap0b,ksc495q9t,methyl 2-nitro-3-methylbenzoate,methyl 3-methyl-2-nitro-benzoate PubChem CID: 79621 IUPAC Name: methyl 3-methyl-2-nitrobenzoate SMILES: CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OC

PubChem CID 79621
CAS 5471-82-9
Molecular Weight (g/mol) 195.174
MDL Number MFCD01003947
SMILES CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OC
Synonym methyl3-methyl-2-nitrobenzoate,methyl 3-methyl-2-nitrobenzenecarboxylate,benzoic acid, 3-methyl-2-nitro-, methyl ester,2-nitro-3-methylbenzoic acid, methyl ester,3-methyl-2-nitrobenzoic acid methyl ester,pubchem10932,acmc-1ap0b,ksc495q9t,methyl 2-nitro-3-methylbenzoate,methyl 3-methyl-2-nitro-benzoate
IUPAC Name methyl 3-methyl-2-nitrobenzoate
InChI Key NJHDBIXFFZVJGZ-UHFFFAOYSA-N
Molecular Formula C9H9NO4
10

Ethyl 2-nitrobenzoate, 97%

CAS: 610-34-4 Molecular Formula: C9H9NO4 Molecular Weight (g/mol): 195.17 MDL Number: MFCD00014696 InChI Key: CPNMAYYYYSWTIV-UHFFFAOYSA-N Synonym: ethyl o-nitrobenzoate,ethyl nitrobenzoate,benzoic acid, o-nitro-, ethyl ester,benzoic acid, 2-nitro-, ethyl ester,nitrobenzoesaureathylester,acmc-1aul6,2-nitro-benzoic acid ethyl ester PubChem CID: 69123 IUPAC Name: ethyl 2-nitrobenzoate SMILES: CCOC(=O)C1=CC=CC=C1[N+]([O-])=O

PubChem CID 69123
CAS 610-34-4
Molecular Weight (g/mol) 195.17
MDL Number MFCD00014696
SMILES CCOC(=O)C1=CC=CC=C1[N+]([O-])=O
Synonym ethyl o-nitrobenzoate,ethyl nitrobenzoate,benzoic acid, o-nitro-, ethyl ester,benzoic acid, 2-nitro-, ethyl ester,nitrobenzoesaureathylester,acmc-1aul6,2-nitro-benzoic acid ethyl ester
IUPAC Name ethyl 2-nitrobenzoate
InChI Key CPNMAYYYYSWTIV-UHFFFAOYSA-N
Molecular Formula C9H9NO4
11

Methyl 2-methyl-3-nitrobenzoate, 97%

CAS: 59382-59-1 Molecular Formula: C9H9NO4 Molecular Weight (g/mol): 195.17 MDL Number: MFCD00082564 InChI Key: CRZGFIMLHZTLGT-UHFFFAOYSA-N Synonym: benzoic acid, 2-methyl-3-nitro-, methyl ester,methyl 3-nitro-o-toluate,2-methyl-3-nitrobenzoic acid methyl ester,methyl 3-nitro-2-methylbenzoate,3-nitro-o-toluic acid methyl ester,2-methyl-3-nitromethylbenzoate,pubchem10933,acmc-1awh8,ksc495s1j,methyl2-methyl-3-nitrobenzoate PubChem CID: 601165 IUPAC Name: methyl 2-methyl-3-nitrobenzoate SMILES: COC(=O)C1=CC=CC(=C1C)[N+]([O-])=O

PubChem CID 601165
CAS 59382-59-1
Molecular Weight (g/mol) 195.17
MDL Number MFCD00082564
SMILES COC(=O)C1=CC=CC(=C1C)[N+]([O-])=O
Synonym benzoic acid, 2-methyl-3-nitro-, methyl ester,methyl 3-nitro-o-toluate,2-methyl-3-nitrobenzoic acid methyl ester,methyl 3-nitro-2-methylbenzoate,3-nitro-o-toluic acid methyl ester,2-methyl-3-nitromethylbenzoate,pubchem10933,acmc-1awh8,ksc495s1j,methyl2-methyl-3-nitrobenzoate
IUPAC Name methyl 2-methyl-3-nitrobenzoate
InChI Key CRZGFIMLHZTLGT-UHFFFAOYSA-N
Molecular Formula C9H9NO4
12

4-Fluoro-3-nitro-5-(trifluoromethyl)benzoic acid, 97%

CAS: 878572-17-9 Molecular Formula: C8H3F4NO4 Molecular Weight (g/mol): 253.109 MDL Number: MFCD08282778 InChI Key: XCZRYPKVIJEHSU-UHFFFAOYSA-N Synonym: 4-fluoro-3-nitro-5-trifluoromethyl benzoic acid,benzoic acid,4-fluoro-3-nitro-5-trifluoromethyl PubChem CID: 24721083 IUPAC Name: 4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid SMILES: C1=C(C=C(C(=C1C(F)(F)F)F)[N+](=O)[O-])C(=O)O

PubChem CID 24721083
CAS 878572-17-9
Molecular Weight (g/mol) 253.109
MDL Number MFCD08282778
SMILES C1=C(C=C(C(=C1C(F)(F)F)F)[N+](=O)[O-])C(=O)O
Synonym 4-fluoro-3-nitro-5-trifluoromethyl benzoic acid,benzoic acid,4-fluoro-3-nitro-5-trifluoromethyl
IUPAC Name 4-fluoro-3-nitro-5-(trifluoromethyl)benzoic acid
InChI Key XCZRYPKVIJEHSU-UHFFFAOYSA-N
Molecular Formula C8H3F4NO4
13

5,5-Dimethylhexane-2,4-dione, 99%

CAS: 7307-04-2 MDL Number: MFCD00142767

CAS 7307-04-2
MDL Number MFCD00142767
14

Methyl 4-chloro-3-nitrobenzoate, 98%

CAS: 14719-83-6 Molecular Formula: C8H6ClNO4 Molecular Weight (g/mol): 215.59 MDL Number: MFCD00016989 InChI Key: XRTKWPWDSUNLHS-UHFFFAOYSA-N Synonym: methyl 4-chloro-3-nitrobenzate,4-chloro-3-nitrobenzoic acid methyl ester,methyl-4-chloro-3-nitrobenzoate,benzoic acid, 4-chloro-3-nitro-, methyl ester,acmc-209cya,methyl-3-nitro-4-chlorobenzoate,methyl 3-nitro-4-chlorobenzoate,xrtkwpwdsunlhs-uhfffaoysa,methyl 4-chloro-3-nitro-benzoate,methyl4-chloro-3-nitrobenzoate PubChem CID: 735797 IUPAC Name: methyl 4-chloro-3-nitrobenzoate SMILES: COC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O

PubChem CID 735797
CAS 14719-83-6
Molecular Weight (g/mol) 215.59
MDL Number MFCD00016989
SMILES COC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O
Synonym methyl 4-chloro-3-nitrobenzate,4-chloro-3-nitrobenzoic acid methyl ester,methyl-4-chloro-3-nitrobenzoate,benzoic acid, 4-chloro-3-nitro-, methyl ester,acmc-209cya,methyl-3-nitro-4-chlorobenzoate,methyl 3-nitro-4-chlorobenzoate,xrtkwpwdsunlhs-uhfffaoysa,methyl 4-chloro-3-nitro-benzoate,methyl4-chloro-3-nitrobenzoate
IUPAC Name methyl 4-chloro-3-nitrobenzoate
InChI Key XRTKWPWDSUNLHS-UHFFFAOYSA-N
Molecular Formula C8H6ClNO4
15

2-Chloro-5-nitrobenzoic acid, 98+%

CAS: 2516-96-3 Molecular Formula: C7H4ClNO4 Molecular Weight (g/mol): 201.562 MDL Number: MFCD00007294 InChI Key: QUEKGYQTRJVEQC-UHFFFAOYSA-N Synonym: 2-chloro-5-nitrobenzoic acid,benzoic acid, 2-chloro-5-nitro,6-chloro-3-nitrobenzoic acid,2-chloro-5-nitro-benzoic acid,2-chloro-5-nitrobenzoicacid,mesalamine impurity m,pubchem13682,acmc-1cb0i,2-chloro-5-nitrobenzic acid,5-nitro-2-chlorobenzoic acid PubChem CID: 17287 SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl

PubChem CID 17287
CAS 2516-96-3
Molecular Weight (g/mol) 201.562
MDL Number MFCD00007294
SMILES C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl
Synonym 2-chloro-5-nitrobenzoic acid,benzoic acid, 2-chloro-5-nitro,6-chloro-3-nitrobenzoic acid,2-chloro-5-nitro-benzoic acid,2-chloro-5-nitrobenzoicacid,mesalamine impurity m,pubchem13682,acmc-1cb0i,2-chloro-5-nitrobenzic acid,5-nitro-2-chlorobenzoic acid
InChI Key QUEKGYQTRJVEQC-UHFFFAOYSA-N
Molecular Formula C7H4ClNO4