3-(2-chloro-5-methoxyphenyl)-5-nitrobenzoic acid

• ChemBase ID: 290271
• Molecular Formular: C14H10ClNO5
• Molecular Mass: 307.6859
• Monoisotopic Mass: 307.02475011
• SMILES: O=C(c1cc(c2cc(OC)ccc2Cl)cc([N+](=O)[O-])c1)O
• Canonical SMILES: COc1ccc(c(c1)c1cc(cc(c1)C(=O)O)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H10ClNO5/c1-21-11-2-3-13(15)12(7-11)8-4-9(14(17)18)6-10(5-8)16(19)20/h2-7H,1H3,(H,17,18)
• InChIKey: HAEVOZUCOYDDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261892-79-8
• PubChem SID: 180675802
• PubChem CID: 53227504

CALCULATED PROPERTIES

• Acid pKa: 3.39127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.568492
• LogD (pH = 7.4): 0.25930595
• Log P: 3.6644118
• Molar Refractivity: 76.0389 cm^3
• Polarizability: 29.89591 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%