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

• ChemBase ID: 290669
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: O=C(c1cc(c2ccc(C)cc2)cc([N+](=O)[O-])c1)O
• Canonical SMILES: Cc1ccc(cc1)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-9-2-4-10(5-3-9)11-6-12(14(16)17)8-13(7-11)15(18)19/h2-8H,1H3,(H,16,17)
• InChIKey: FXYMLBWUVKFDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-5-nitrobenzoic acid
• Synonyms: 4'-Methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1000587-29-0
• PubChem SID: 180676200
• PubChem CID: 53224898

CALCULATED PROPERTIES

• Acid pKa: 3.4006808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6445369
• LogD (pH = 7.4): 0.3287162
• Log P: 3.7314596
• Molar Refractivity: 69.8121 cm^3
• Polarizability: 27.215185 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%