3-(2-chloro-4-methylphenyl)-5-nitrobenzoic acid

• ChemBase ID: 290273
• Molecular Formular: C14H10ClNO4
• Molecular Mass: 291.6865
• Monoisotopic Mass: 291.02983549
• SMILES: O=C(c1cc(c2ccc(C)cc2Cl)cc([N+](=O)[O-])c1)O
• Canonical SMILES: Cc1ccc(c(c1)Cl)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClNO4/c1-8-2-3-12(13(15)4-8)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18)
• InChIKey: RZGAQDGKJGIPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-methylphenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(2-chloro-4-methylphenyl)-5-nitrobenzoic acid
• Synonyms: 2'-Chloro-4'-methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261967-52-5
• PubChem SID: 180675804
• PubChem CID: 53226636

CALCULATED PROPERTIES

• Acid pKa: 3.3929157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2411575
• LogD (pH = 7.4): 0.9308089
• Log P: 4.3355045
• Molar Refractivity: 74.6169 cm^3
• Polarizability: 29.114687 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%