2-(3-chloro-4-methoxybenzoyl)benzoic acid

• ChemBase ID: 239576
• Molecular Formular: C15H11ClO4
• Molecular Mass: 290.69844
• Monoisotopic Mass: 290.03458651
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H11ClO4/c1-20-13-7-6-9(8-12(13)16)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: ICYJHSUTKRAUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methoxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3-chloro-4-methoxybenzoyl)benzoic acid
• Synonyms: 2-(3-chloro-4-methoxybenzoyl)benzoic acid

Database IDs

• MDL Number: MFCD13462192
• PubChem SID: 164295486
• PubChem CID: 19957172

CALCULATED PROPERTIES

• Acid pKa: 3.480644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5262797
• LogD (pH = 7.4): 0.15547904
• Log P: 3.5365553
• Molar Refractivity: 75.1577 cm^3
• Polarizability: 28.743505 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%