4-[(4-carboxyphenyl)methyl]benzoic acid

• ChemBase ID: 8006
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1c(Cc2ccc(cc2)C(=O)O)ccc(C(=O)O)c1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: VTDMBRAUHKUOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-carboxyphenyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-carboxyphenyl)methyl]benzoic acid
• Synonyms: Diphenylmethane-4,4'-dicarboxylic acid

Database IDs

• CAS Number: 790-83-0
• MDL Number: MFCD00060322
• PubChem SID: 160971313
• PubChem CID: 314352

CALCULATED PROPERTIES

• Acid pKa: 3.8861995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71916354
• LogD (pH = 7.4): -2.703498
• Log P: 3.3802056
• Molar Refractivity: 70.3076 cm^3
• Polarizability: 26.345045 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 346-350°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false