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

• ChemBase ID: 37235
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1cc(ccc1OCc1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: QMXPJNHJNFUZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84403-70-3
• MDL Number: MFCD04114337
• PubChem SID: 161000542
• PubChem CID: 7023630

CALCULATED PROPERTIES

• Acid pKa: 4.35633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6296604
• LogD (pH = 7.4): 0.88039845
• Log P: 3.8016753
• Molar Refractivity: 69.1948 cm^3
• Polarizability: 26.63657 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%