3-(3,5-Dicarboxyphenyl)-5-nitrobenzoic acid
Basic information
- CAS
1261984-89-7- Standard SMILES
O=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)c1- InChIKey
VGSAMZAYKIPIPY-UHFFFAOYSA-N- Molecular formula
- C15H9NO8
- Average molar mass
- 331.23 g/mol
- Monoisotopic mass
- 331.03281625
Names & identifiers
- Preferred name
- 3-(3,5-Dicarboxyphenyl)-5-nitrobenzoic acid
- IUPAC
- 5-(3-carboxy-5-nitrophenyl)benzene-1,3-dicarboxylic acid
- English name
- [1,1'-Biphenyl]-3,3',5-tricarboxylic acid, 5'-nitro-
- Molecular formula
- C15H9NO8
- Molecular weight
- 331.23
Names & synonyms
1261984-89-73-(3,5-DICARBOXYPHENYL)-5-NITROBENZOIC ACIDMFCD18322547orb3214420SCHEMBL31548560DTXSID806918993-(3,5-Dicarboxyphenyl)-5-nitrobenzoic acid, 95%5'-Nitro[1,1'-biphenyl]-3,3',5-tricarboxylic acid5'-Nitro-[1,1'-biphenyl]-3,3',5-tricarboxylic acid5-(3-carboxy-5-nitro-phenyl)benzene-1,3-dicarboxylic acid5-(3-carboxy-5-nitrophenyl)benzene-1,3-dicarboxylic acid[1,1'-Biphenyl]-3,3',5-tricarboxylic acid, 5'-nitro-
Show more names
1,1'-Biphenyl]-3,3',5-tricarboxylic acid, 2',6'-dimethyl-
Database identifiers
- CAS
1261984-89-7- PubChem CID
- 53228366
- DTXSID
DTXSID80691899
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Boiling point
- 702.8 · 702.8±60.0 °C(Predicted)
- Density
- 1.622 · 1.622±0.06 g/cm3(Predicted)
- pka
- 3.29 · 3.29±0.10(Predicted)
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Compound notes
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