3-(2-chlorophenoxymethyl)benzoic acid

• ChemBase ID: 278195
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: C(=O)(c1cc(COc2c(Cl)cccc2)ccc1)O
• Canonical SMILES: Clc1ccccc1OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: XRLOVVNQWKZVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(2-chlorophenoxymethyl)benzoic acid
• Synonyms: 3-(2-chlorophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD00625985
• PubChem SID: 164334105
• PubChem CID: 584778

CALCULATED PROPERTIES

• Acid pKa: 4.018782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3102174
• LogD (pH = 7.4): 0.6534772
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.657202 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.195

Product Information

• Purity: 95%