2-[2-(methoxycarbonyl)phenyl]benzoic acid

• ChemBase ID: 245744
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(c2c(C(=O)O)cccc2)c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O4/c1-19-15(18)13-9-5-3-7-11(13)10-6-2-4-8-12(10)14(16)17/h2-9H,1H3,(H,16,17)
• InChIKey: ZDVLTXGRPRUSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methoxycarbonyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-[2-(methoxycarbonyl)phenyl]benzoic acid
• Synonyms: 2-[2-(methoxycarbonyl)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD00223287
• PubChem SID: 164301654
• PubChem CID: 419554

CALCULATED PROPERTIES

• Acid pKa: 3.6195102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4049977
• LogD (pH = 7.4): -0.054600276
• Log P: 3.281531
• Molar Refractivity: 70.4757 cm^3
• Polarizability: 28.022339 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%