2-[(4-chlorophenyl)methoxy]benzoic acid

• ChemBase ID: 228275
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(C(=O)O)c(OCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: UMIRGIHRCRAJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methoxy]benzoic acid
• Synonyms: 2-(4-Chloro-benzyloxy)-benzoic acid

Database IDs

• CAS Number: 52803-69-7
• MDL Number: MFCD02724736
• PubChem SID: 164284185
• PubChem CID: 2360737

CALCULATED PROPERTIES

• Acid pKa: 3.7105584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.013069
• LogD (pH = 7.4): 0.5004864
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.638529 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 4.075

Product Information

• Purity: 95%