3-(4-carboxyphenyl)-5-nitrobenzoic acid

• ChemBase ID: 290268
• Molecular Formular: C14H9NO6
• Molecular Mass: 287.22436
• Monoisotopic Mass: 287.04298701
• SMILES: O=C(c1ccc(c2cc([N+](=O)[O-])cc(C(=O)O)c2)cc1)O
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1)c1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H9NO6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)
• InChIKey: IMMMKRJSBMQYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carboxyphenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(4-carboxyphenyl)-5-nitrobenzoic acid
• Synonyms: 5-Nitro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261931-45-6
• PubChem SID: 180675799
• PubChem CID: 53226198

CALCULATED PROPERTIES

• Acid pKa: 3.311481
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6703579
• LogD (pH = 7.4): -3.6542556
• Log P: 2.875621
• Molar Refractivity: 72.0271 cm^3
• Polarizability: 27.839857 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%