2-[2-(2-methoxyphenyl)ethyl]benzoic acid

• ChemBase ID: 15892
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1cc(c(cc1)CCc1c(cccc1)C(=O)O)OC
• Canonical SMILES: COc1ccccc1CCc1ccccc1C(=O)O
• InChI: InChI=1S/C16H16O3/c1-19-15-9-5-3-7-13(15)11-10-12-6-2-4-8-14(12)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: KWUCZNSUDWCGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)ethyl]benzoic acid
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)ethyl]benzoic acid
• Synonyms: 2-[2-(2-Methoxyphenyl)ethyl]benzoic acid

Database IDs

• MDL Number: MFCD06800939
• PubChem SID: 160979199
• PubChem CID: 19391887

CALCULATED PROPERTIES

• Acid pKa: 3.9045124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.408174
• LogD (pH = 7.4): 0.7982661
• Log P: 4.00952
• Molar Refractivity: 74.1156 cm^3
• Polarizability: 28.291468 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false