(2E)-3-(3-phenylphenyl)prop-2-enoic acid

• ChemBase ID: 257581
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(=O)(/C=C/c1cc(c2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15(17)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-11H,(H,16,17)/b10-9+
• InChIKey: QQQNPVHFBDPNNA-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-phenylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-phenylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,1'-biphenyl-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD09042492
• PubChem SID: 164313491
• PubChem CID: 16768880

CALCULATED PROPERTIES

• Acid pKa: 4.681666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9043922
• LogD (pH = 7.4): 1.1265333
• Log P: 3.7833116
• Molar Refractivity: 68.1961 cm^3
• Polarizability: 27.208246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 4.127

Product Information

• Purity: 95%