4-(4-chlorophenoxymethyl)benzoic acid

• ChemBase ID: 228334
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: C(=O)(c1ccc(COc2ccc(Cl)cc2)cc1)O
• Canonical SMILES: Clc1ccc(cc1)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: RCEYSQYPPMHENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(4-chlorophenoxymethyl)benzoic acid
• Synonyms: 4-(4-Chloro-phenoxymethyl)-benzoic acid

Database IDs

• MDL Number: MFCD00175938
• PubChem SID: 164284244
• PubChem CID: 2063265

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.352589
• LogD (pH = 7.4): 0.67985517
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.63098 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 4.425

Product Information

• Purity: 95%