4-(3-carboxyphenyl)-2-chlorobenzoic acid

• ChemBase ID: 795689
• Molecular Formular: C14H9ClO4
• Molecular Mass: 276.67186
• Monoisotopic Mass: 276.01893645
• SMILES: c1c(cc(cc1)c1cc(c(cc1)C(=O)O)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C14H9ClO4/c15-12-7-9(4-5-11(12)14(18)19)8-2-1-3-10(6-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
• InChIKey: SEOIMCAUVMASRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxyphenyl)-2-chlorobenzoic acid
• IUPAC Traditional name: 4-(3-carboxyphenyl)-2-chlorobenzoic acid
• Synonyms: 3'-Chloro-[1,1'-biphenyl]-3,4'-dicarboxylic acid

Database IDs

• CAS Number: 1261992-51-1

CALCULATED PROPERTIES

• Acid pKa: 3.01852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37264058
• LogD (pH = 7.4): -3.0862882
• Log P: 3.5396817
• Molar Refractivity: 70.5114 cm^3
• Polarizability: 27.82227 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%