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

• ChemBase ID: 37213
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1cc(c(cc1)OCc1ccccc1Cl)C(=O)O
• Canonical SMILES: Clc1ccccc1COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: WIMYONIKOLZLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52803-70-0
• MDL Number: MFCD02724735
• PubChem SID: 161000520
• PubChem CID: 2360735

CALCULATED PROPERTIES

• Acid pKa: 3.7104702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0129838
• LogD (pH = 7.4): 0.5004504
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.644503 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.075

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%