3-phenylpent-2-enoic acid

• ChemBase ID: 270431
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C(\c1ccccc1)/CC)/C(=O)O
• Canonical SMILES: CC/C(=C\C(=O)O)/c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,12,13)
• InChIKey: STAOMSFSFGPGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpent-2-enoic acid
• IUPAC Traditional name: 3-phenylpent-2-enoic acid
• Synonyms: 3-phenylpent-2-enoic acid

Database IDs

• MDL Number: MFCD09889432
• PubChem SID: 164326341
• PubChem CID: 24259930

CALCULATED PROPERTIES

• Acid pKa: 4.8426113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1368499
• LogD (pH = 7.4): 0.36546573
• Log P: 2.8800495
• Molar Refractivity: 51.9429 cm^3
• Polarizability: 19.87519 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%