3-[(4-chlorophenyl)methoxy]benzoic acid

• ChemBase ID: 37309
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(cc(ccc1)C(=O)O)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: HAJZIYOAOZVAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]benzoic acid
• Synonyms: 3-[(4-Chlorobenzyl)oxy]benzoic acid; 3-[(4-chlorophenyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD04551785
• PubChem SID: 161000616
• PubChem CID: 918455

CALCULATED PROPERTIES

• Acid pKa: 3.8373044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1355007
• LogD (pH = 7.4): 0.5568225
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.63634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 4.504

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%