3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 52233
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C(=O)(CCc1ccc(cc1)c1ccccc1)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H14O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17)
• InChIKey: MVFHRQWYCXYYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-phenylphenyl)propanoic acid
• Synonyms: 3-(4-Biphenyl)propionic acid; 3-biphenyl-4-ylpropanoic acid; 3-(4-Biphenyl)propionic acid; 3-(4-联苯基)丙酸

Database IDs

• CAS Number: 35888-99-4
• MDL Number: MFCD06823979
• PubChem SID: 162056996
• PubChem CID: 3082434

CALCULATED PROPERTIES

• Acid pKa: 4.7432365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8766897
• LogD (pH = 7.4): 1.0997043
• Log P: 3.702788
• Molar Refractivity: 67.1028 cm^3
• Polarizability: 27.362354 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152°C
• Partition Coefficient: 3.719

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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%