4-[(2-chlorophenyl)methoxy]-3-methoxybenzoic acid

• ChemBase ID: 37237
• Molecular Formular: C15H13ClO4
• Molecular Mass: 292.71432
• Monoisotopic Mass: 292.05023658
• SMILES: c1cc(cc(c1OCc1ccccc1Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C15H13ClO4/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: OYGJEFJTAUFTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoic acid
• Synonyms: 4-[(2-Chlorobenzyl)oxy]-3-methoxybenzoic acid; 4-(2-Chloro-benzyloxy)-3-methoxy-benzoic acid

Database IDs

• CAS Number: 113457-27-5
• MDL Number: MFCD02628391
• PubChem SID: 161000544
• PubChem CID: 882071

CALCULATED PROPERTIES

• Acid pKa: 4.1327415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.26147
• LogD (pH = 7.4): 0.56593156
• Log P: 3.6440039
• Molar Refractivity: 75.658 cm^3
• Polarizability: 29.182796 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 4.146

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%