5-chloro-2-[(2-methylphenyl)methoxy]benzoic acid

• ChemBase ID: 37316
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(cc(c(cc1)OCc1ccccc1C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCc1ccccc1C
• InChI: InChI=1S/C15H13ClO3/c1-10-4-2-3-5-11(10)9-19-14-7-6-12(16)8-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: KFBVQXZOAPISBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
• Synonyms: 5-Chloro-2-[(2-methylbenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09721319
• PubChem SID: 161000623
• PubChem CID: 22686667

CALCULATED PROPERTIES

• Acid pKa: 3.51071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3337207
• LogD (pH = 7.4): 0.9429373
• Log P: 4.315097
• Molar Refractivity: 74.236 cm^3
• Polarizability: 28.398184 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