3-(4-chlorophenoxymethyl)benzoic acid

• ChemBase ID: 59037
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1c(ccc(c1)OCc1cc(ccc1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: OQKCKBQDCXPSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(4-chlorophenoxymethyl)benzoic acid
• Synonyms: 3-[(4-Chlorophenoxy)methyl]benzoic acid; 3-(4-chlorophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD00568793
• PubChem SID: 162063800
• PubChem CID: 584777

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3102179
• LogD (pH = 7.4): 0.6534775
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.631042 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%