3-(2-methylphenyl)-5-nitrobenzoic acid

• ChemBase ID: 290667
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: O=C(c1cc(c2ccccc2C)cc([N+](=O)[O-])c1)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)c1ccccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-9-4-2-3-5-13(9)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17)
• InChIKey: SQUAMAPZYQSOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(2-methylphenyl)-5-nitrobenzoic acid
• Synonyms: 2'-Methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261952-79-7
• PubChem SID: 180676198
• PubChem CID: 53224865

CALCULATED PROPERTIES

• Acid pKa: 3.3995457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6434512
• LogD (pH = 7.4): 0.3284292
• Log P: 3.7314596
• Molar Refractivity: 69.8121 cm^3
• Polarizability: 27.215921 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%