2-[2-(4-methoxyphenyl)ethyl]benzoic acid

• ChemBase ID: 15890
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(ccc(cc1)CCc1c(cccc1)C(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)CCc1ccccc1C(=O)O
• InChI: InChI=1S/C16H16O3/c1-19-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16(17)18/h2-5,7-8,10-11H,6,9H2,1H3,(H,17,18)
• InChIKey: DQUQPOIETBSISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]benzoic acid
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethyl]benzoic acid
• Synonyms: 2-[2-(4-Methoxyphenyl)ethyl]benzoic acid; o-(p-Methoxyphenethyl)benzoic Acid; 2-[2-(p-Methoxyphenyl)ethyl]benzoic Acid

Database IDs

• CAS Number: 14525-71-4
• MDL Number: MFCD06800941
• PubChem SID: 160979197
• PubChem CID: 26188700

CALCULATED PROPERTIES

• Acid pKa: 3.9052274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4088628
• LogD (pH = 7.4): 0.7986374
• Log P: 4.00952
• Molar Refractivity: 74.1156 cm^3
• Polarizability: 28.289951 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - M266145

Reagent used in preparing Dibenzocycloheptenes.