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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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Grade

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Methyl 3-nitrobenzoate, 98%

CAS: 618-95-1 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.15 MDL Number: MFCD00007250 InChI Key: AXLYJLKKPUICKV-UHFFFAOYSA-N Synonym: 3-nitrobenzoic acid methyl ester,methyl m-nitrobenzoate,methyl3-nitrobenzoate,benzoic acid, 3-nitro-, methyl ester,m-nitrobenzoic acid, methyl ester,benzoic acid, m-nitro-, methyl ester,3-nitro-benzoic acid methyl ester,3-nitro-benzoicacimethylester,acmc-209mxc,methyl 3-nitro-benzoate PubChem CID: 69260 IUPAC Name: methyl 3-nitrobenzoate SMILES: COC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

PubChem CID 69260
CAS 618-95-1
Molecular Weight (g/mol) 181.15
MDL Number MFCD00007250
SMILES COC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
Synonym 3-nitrobenzoic acid methyl ester,methyl m-nitrobenzoate,methyl3-nitrobenzoate,benzoic acid, 3-nitro-, methyl ester,m-nitrobenzoic acid, methyl ester,benzoic acid, m-nitro-, methyl ester,3-nitro-benzoic acid methyl ester,3-nitro-benzoicacimethylester,acmc-209mxc,methyl 3-nitro-benzoate
IUPAC Name methyl 3-nitrobenzoate
InChI Key AXLYJLKKPUICKV-UHFFFAOYSA-N
Molecular Formula C8H7NO4
2

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
3

4-Nitrobenzoic acid, 99%

CAS: 62-23-7 Molecular Formula: C7H5NO4 Molecular Weight (g/mol): 167.12 MDL Number: MFCD00007352 InChI Key: OTLNPYWUJOZPPA-UHFFFAOYSA-N Synonym: 4-nitrobenzoic acid,p-nitrobenzoic acid,benzoic acid, 4-nitro,nitrodracylic acid,4-nitrodracylic acid,1-carboxy-4-nitrobenzene,benzoic acid, p-nitro,p-nitrobenzoicacid,p-nitrobenzenecarboxylic acid,kyselina p-nitrobenzoova PubChem CID: 6108 ChEBI: CHEBI:262350 SMILES: C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

PubChem CID 6108
CAS 62-23-7
Molecular Weight (g/mol) 167.12
ChEBI CHEBI:262350
MDL Number MFCD00007352
SMILES C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
Synonym 4-nitrobenzoic acid,p-nitrobenzoic acid,benzoic acid, 4-nitro,nitrodracylic acid,4-nitrodracylic acid,1-carboxy-4-nitrobenzene,benzoic acid, p-nitro,p-nitrobenzoicacid,p-nitrobenzenecarboxylic acid,kyselina p-nitrobenzoova
InChI Key OTLNPYWUJOZPPA-UHFFFAOYSA-N
Molecular Formula C7H5NO4
4

Methyl 2-bromo-5-nitrobenzoate, 98+%

CAS: 6942-36-5 Molecular Formula: C8H6BrNO4 Molecular Weight (g/mol): 260.043 MDL Number: MFCD00010867 InChI Key: VSEYYEKRZNRECT-UHFFFAOYSA-N Synonym: 2-bromo-5-nitrobenzoic acid methyl ester,benzoic acid, 2-bromo-5-nitro-, methyl ester,methyl 2-bromo-5-nitro-benzoate,2-bromo-5-nitro-benzoic acid methyl ester,methyl2-bromo-5-nitrobenzoate,pubchem3971,acmc-1b9le,ksc495k5r,methyl 5-nitro-2-bromobenzoate,methyl-2-bromo-5-nitrobenzoate PubChem CID: 245494 IUPAC Name: methyl 2-bromo-5-nitrobenzoate SMILES: COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Br

PubChem CID 245494
CAS 6942-36-5
Molecular Weight (g/mol) 260.043
MDL Number MFCD00010867
SMILES COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Br
Synonym 2-bromo-5-nitrobenzoic acid methyl ester,benzoic acid, 2-bromo-5-nitro-, methyl ester,methyl 2-bromo-5-nitro-benzoate,2-bromo-5-nitro-benzoic acid methyl ester,methyl2-bromo-5-nitrobenzoate,pubchem3971,acmc-1b9le,ksc495k5r,methyl 5-nitro-2-bromobenzoate,methyl-2-bromo-5-nitrobenzoate
IUPAC Name methyl 2-bromo-5-nitrobenzoate
InChI Key VSEYYEKRZNRECT-UHFFFAOYSA-N
Molecular Formula C8H6BrNO4
5

3,5-Dinitrobenzoic acid, 98+%

CAS: 99-34-3 Molecular Formula: C7H4N2O6 Molecular Weight (g/mol): 212.12 MDL Number: MFCD00007253 InChI Key: VYWYYJYRVSBHJQ-UHFFFAOYSA-N Synonym: 3,5-dinitrobenzoic acid,dinitrobenzoic acid,dnba,benzoic acid, 3,5-dinitro,3-carboxy-1,5-dinitrobenzene,3,5-dinitro-benzoic acid,unii-4v3f9q018p,ccris 3129,3,5-dnba,3,5-dinitrobenzenecarboxylic acid PubChem CID: 7433 ChEBI: CHEBI:73914 IUPAC Name: 3,5-dinitrobenzoic acid SMILES: OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

PubChem CID 7433
CAS 99-34-3
Molecular Weight (g/mol) 212.12
ChEBI CHEBI:73914
MDL Number MFCD00007253
SMILES OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
Synonym 3,5-dinitrobenzoic acid,dinitrobenzoic acid,dnba,benzoic acid, 3,5-dinitro,3-carboxy-1,5-dinitrobenzene,3,5-dinitro-benzoic acid,unii-4v3f9q018p,ccris 3129,3,5-dnba,3,5-dinitrobenzenecarboxylic acid
IUPAC Name 3,5-dinitrobenzoic acid
InChI Key VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Molecular Formula C7H4N2O6
6

2-Nitrobenzoic acid, 95%

CAS: 552-16-9 Molecular Formula: C7H5NO4 Molecular Weight (g/mol): 167.12 MDL Number: MFCD00007137 InChI Key: SLAMLWHELXOEJZ-UHFFFAOYSA-N Synonym: 2-nitrobenzoic acid,o-nitrobenzoic acid,benzoic acid, 2-nitro,2-nitrobenzoicacid,o-carboxynitrobenzene,benzoic acid, o-nitro,nitrobenzoic acid,2-nitro-benzoic acid,ccris 2334,2-nitro benzoic acid PubChem CID: 11087 ChEBI: CHEBI:25620 SMILES: C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]

PubChem CID 11087
CAS 552-16-9
Molecular Weight (g/mol) 167.12
ChEBI CHEBI:25620
MDL Number MFCD00007137
SMILES C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Synonym 2-nitrobenzoic acid,o-nitrobenzoic acid,benzoic acid, 2-nitro,2-nitrobenzoicacid,o-carboxynitrobenzene,benzoic acid, o-nitro,nitrobenzoic acid,2-nitro-benzoic acid,ccris 2334,2-nitro benzoic acid
InChI Key SLAMLWHELXOEJZ-UHFFFAOYSA-N
Molecular Formula C7H5NO4
7
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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

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
8

4-Methyl-3-nitrobenzoic acid, 99%

CAS: 96-98-0 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.15 MDL Number: MFCD00007174 InChI Key: BBEWSMNRCUXQRF-UHFFFAOYSA-N PubChem CID: 7319 SMILES: CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

PubChem CID 7319
CAS 96-98-0
Molecular Weight (g/mol) 181.15
MDL Number MFCD00007174
SMILES CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI Key BBEWSMNRCUXQRF-UHFFFAOYSA-N
Molecular Formula C8H7NO4
9

Methyl 4-amino-3-bromo-5-nitrobenzoate, 97%, Thermo Scientific Chemicals

CAS: 105655-17-2 Molecular Formula: C8H7BrN2O4 Molecular Weight (g/mol): 275.058 MDL Number: MFCD08443938 InChI Key: PRTLMEWWYBJZPN-UHFFFAOYSA-N Synonym: methyl 4-amino-3-bromo-5-nitrobenzenecarboxylate,benzoic acid, 4-amino-3-bromo-5-nitro-, methyl ester,acmc-20aq1i,methylaminobromonitrobenzenecarboxylate,3-nitro-4-amino-5-bromobenzoic acid methyl ester,benzoicacid,4-amino-3-bromo-5-nitro-,methylester,4-amino-3-bromo-5-nitro-benzoic acid methyl ester PubChem CID: 13685347 IUPAC Name: methyl 4-amino-3-bromo-5-nitrobenzoate SMILES: COC(=O)C1=CC(=C(C(=C1)Br)N)[N+](=O)[O-]

PubChem CID 13685347
CAS 105655-17-2
Molecular Weight (g/mol) 275.058
MDL Number MFCD08443938
SMILES COC(=O)C1=CC(=C(C(=C1)Br)N)[N+](=O)[O-]
Synonym methyl 4-amino-3-bromo-5-nitrobenzenecarboxylate,benzoic acid, 4-amino-3-bromo-5-nitro-, methyl ester,acmc-20aq1i,methylaminobromonitrobenzenecarboxylate,3-nitro-4-amino-5-bromobenzoic acid methyl ester,benzoicacid,4-amino-3-bromo-5-nitro-,methylester,4-amino-3-bromo-5-nitro-benzoic acid methyl ester
IUPAC Name methyl 4-amino-3-bromo-5-nitrobenzoate
InChI Key PRTLMEWWYBJZPN-UHFFFAOYSA-N
Molecular Formula C8H7BrN2O4
10

Methyl 3-methoxy-2-nitrobenzoate, 98%, Thermo Scientific Chemicals

CAS: 5307-17-5 Molecular Formula: C9H9NO5 Molecular Weight (g/mol): 211.17 MDL Number: MFCD00051968 InChI Key: FDQQRLPHAAICCR-UHFFFAOYSA-N Synonym: benzoic acid, 3-methoxy-2-nitro-, methyl ester,3-methoxy-2-nitrobenzoic acid methyl ester,m-anisic acid, 2-nitro-, methyl ester,maybridge1_002124,cbmicro_008502,methyl 2-nitro-m-anisate,methyl 3-methoxy-2-nitro-benzoate,2-nitro-m-anisic acid methyl ester,3-methoxy-2-nitro-benzoic acid methyl ester PubChem CID: 79195 IUPAC Name: methyl 3-methoxy-2-nitrobenzoate SMILES: COC(=O)C1=CC=CC(OC)=C1[N+]([O-])=O

PubChem CID 79195
CAS 5307-17-5
Molecular Weight (g/mol) 211.17
MDL Number MFCD00051968
SMILES COC(=O)C1=CC=CC(OC)=C1[N+]([O-])=O
Synonym benzoic acid, 3-methoxy-2-nitro-, methyl ester,3-methoxy-2-nitrobenzoic acid methyl ester,m-anisic acid, 2-nitro-, methyl ester,maybridge1_002124,cbmicro_008502,methyl 2-nitro-m-anisate,methyl 3-methoxy-2-nitro-benzoate,2-nitro-m-anisic acid methyl ester,3-methoxy-2-nitro-benzoic acid methyl ester
IUPAC Name methyl 3-methoxy-2-nitrobenzoate
InChI Key FDQQRLPHAAICCR-UHFFFAOYSA-N
Molecular Formula C9H9NO5
11

4-Methoxy-3-nitrobenzoic acid, 98%, Thermo Scientific™

CAS: 89-41-8 Molecular Formula: C8H7NO5 Molecular Weight (g/mol): 197.15 MDL Number: MFCD00007256 InChI Key: ANXBDAFDZSXOPQ-UHFFFAOYSA-N Synonym: 4-methoxy-3-nitrobenzoic acid,3-nitro-4-methoxybenzoic acid,3-nitro-p-anisic acid,benzoic acid, 4-methoxy-3-nitro,unii-dd71o31olz,p-anisic acid, 3-nitro,dd71o31olz,4-methoxy-3-nitro benzoic acid,4-methoxy-3-nitro-benzoic acid,4-methoxy-3-nitrobenzoicacid PubChem CID: 66640 SMILES: COC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

PubChem CID 66640
CAS 89-41-8
Molecular Weight (g/mol) 197.15
MDL Number MFCD00007256
SMILES COC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
Synonym 4-methoxy-3-nitrobenzoic acid,3-nitro-4-methoxybenzoic acid,3-nitro-p-anisic acid,benzoic acid, 4-methoxy-3-nitro,unii-dd71o31olz,p-anisic acid, 3-nitro,dd71o31olz,4-methoxy-3-nitro benzoic acid,4-methoxy-3-nitro-benzoic acid,4-methoxy-3-nitrobenzoicacid
InChI Key ANXBDAFDZSXOPQ-UHFFFAOYSA-N
Molecular Formula C8H7NO5
12

Nitroterephthalic acid, 99+%

CAS: 610-29-7 Molecular Formula: C8H5NO6 Molecular Weight (g/mol): 211.13 MDL Number: MFCD00007141 InChI Key: QUMITRDILMWWBC-UHFFFAOYSA-N Synonym: nitroterephthalic acid,2-nitroterephthalic acid,2-nitrobenzene-1,4-dicarboxylic acid,1,4-benzenedicarboxylic acid, 2-nitro,terephthalic acid, nitro,2-nitroterephthalicacid,2-nitroterephthalate,5-nitroterephthalic acid,acmc-1au2u PubChem CID: 69122 SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

PubChem CID 69122
CAS 610-29-7
Molecular Weight (g/mol) 211.13
MDL Number MFCD00007141
SMILES C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
Synonym nitroterephthalic acid,2-nitroterephthalic acid,2-nitrobenzene-1,4-dicarboxylic acid,1,4-benzenedicarboxylic acid, 2-nitro,terephthalic acid, nitro,2-nitroterephthalicacid,2-nitroterephthalate,5-nitroterephthalic acid,acmc-1au2u
InChI Key QUMITRDILMWWBC-UHFFFAOYSA-N
Molecular Formula C8H5NO6
13

2-Fluoro-6-nitrobenzoic acid, 98%

CAS: 385-02-4 Molecular Formula: C7H4FNO4 Molecular Weight (g/mol): 185.11 MDL Number: MFCD01862079 InChI Key: MPDZCNPDHUUPRL-UHFFFAOYSA-N Synonym: 2-fluoro-6-nitrobenzoic acid,2-fluoro-6-nitrobenzoicacid,6-fluoro-2-nitrobenzoic acid,2-carboxy-3-fluoronitrobenzene,2-fluoro-6-nitro-benzoic acid,benzoic acid, 2-fluoro-6-nitro,pubchem1308,6-fluoro-nitrobenzoic acid,acmc-209j0j,ksc222c6b PubChem CID: 603758 SMILES: C1=CC(=C(C(=C1)F)C(=O)O)[N+](=O)[O-]

PubChem CID 603758
CAS 385-02-4
Molecular Weight (g/mol) 185.11
MDL Number MFCD01862079
SMILES C1=CC(=C(C(=C1)F)C(=O)O)[N+](=O)[O-]
Synonym 2-fluoro-6-nitrobenzoic acid,2-fluoro-6-nitrobenzoicacid,6-fluoro-2-nitrobenzoic acid,2-carboxy-3-fluoronitrobenzene,2-fluoro-6-nitro-benzoic acid,benzoic acid, 2-fluoro-6-nitro,pubchem1308,6-fluoro-nitrobenzoic acid,acmc-209j0j,ksc222c6b
InChI Key MPDZCNPDHUUPRL-UHFFFAOYSA-N
Molecular Formula C7H4FNO4
14

5-Methoxy-2-nitrobenzoic acid, 97%

CAS: 1882-69-5 Molecular Formula: C8H6NO5 Molecular Weight (g/mol): 196.14 MDL Number: MFCD00151836 InChI Key: URADKXVAIGMTEG-UHFFFAOYSA-M Synonym: 5-methoxy-2-nitrobenzoic acid,2-nitro-5-methoxybenzoic acid,6-nitro-m-anisic acid,5-methoxy-2-nitro-benzoic acid,benzoic acid, 5-methoxy-2-nitro,pubchem4229,acmc-1brd6,2-nitro-5-methoxybenzoate,2-nitro-5-methoxybenzoicacid,5-methoxy-2-nitrobenzoicacid PubChem CID: 339209 IUPAC Name: 5-methoxy-2-nitrobenzoate SMILES: COC1=CC=C(C(=C1)C([O-])=O)[N+]([O-])=O

PubChem CID 339209
CAS 1882-69-5
Molecular Weight (g/mol) 196.14
MDL Number MFCD00151836
SMILES COC1=CC=C(C(=C1)C([O-])=O)[N+]([O-])=O
Synonym 5-methoxy-2-nitrobenzoic acid,2-nitro-5-methoxybenzoic acid,6-nitro-m-anisic acid,5-methoxy-2-nitro-benzoic acid,benzoic acid, 5-methoxy-2-nitro,pubchem4229,acmc-1brd6,2-nitro-5-methoxybenzoate,2-nitro-5-methoxybenzoicacid,5-methoxy-2-nitrobenzoicacid
IUPAC Name 5-methoxy-2-nitrobenzoate
InChI Key URADKXVAIGMTEG-UHFFFAOYSA-M
Molecular Formula C8H6NO5
15

3,5-Dimethyl-4-nitrobenzoic acid, 97%

CAS: 3095-38-3 Molecular Formula: C9H9NO4 Molecular Weight (g/mol): 195.17 MDL Number: MFCD00014699 InChI Key: RBAVFNOGEPCOQI-UHFFFAOYSA-N PubChem CID: 249413 IUPAC Name: 3,5-dimethyl-4-nitrobenzoic acid SMILES: CC1=CC(=CC(C)=C1[N+]([O-])=O)C(O)=O

PubChem CID 249413
CAS 3095-38-3
Molecular Weight (g/mol) 195.17
MDL Number MFCD00014699
SMILES CC1=CC(=CC(C)=C1[N+]([O-])=O)C(O)=O
IUPAC Name 3,5-dimethyl-4-nitrobenzoic acid
InChI Key RBAVFNOGEPCOQI-UHFFFAOYSA-N
Molecular Formula C9H9NO4