3-(4-methoxyphenyl)-2-phenylpropanoic acid

• ChemBase ID: 11651
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(C(Cc1ccc(cc1)OC)c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)CC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)
• InChIKey: GIROORGDVPRQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-phenylpropanoic acid
• Synonyms: 3-(4-Methoxy-phenyl)-2-phenyl-propionic acid; 3-(4-methoxyphenyl)-2-phenylpropanoic acid; 3-(4-Methoxyphenyl)-2-phenylpropionic acid; 3-(4-甲氧基苯基)-2-苯基丙酸

Database IDs

• CAS Number: 4314-68-5
• EC Number: 224-332-2
• MDL Number: MFCD00046532
• PubChem SID: 160974958
• PubChem CID: 97739

CALCULATED PROPERTIES

• Acid pKa: 4.3063874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3561144
• LogD (pH = 7.4): 0.6163478
• Log P: 3.5746818
• Molar Refractivity: 73.0993 cm^3
• Polarizability: 28.470121 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.36

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%