(2E)-3-phenylbut-2-enoic acid

• ChemBase ID: 85968
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C(/C=C(/c1ccccc1)\C)O
• Canonical SMILES: C/C(=C\C(=O)O)/c1ccccc1
• InChI: InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: PEXWJYDPDXUVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylbut-2-enoic acid; 3-phenylbut-2-enoic acid
• IUPAC Traditional name: (2E)-3-phenylbut-2-enoic acid; 3-phenylbut-2-enoic acid
• Synonyms: 3-phenylbut-2-enoic acid

Database IDs

• MDL Number: MFCD00053500
• PubChem SID: 162073084
• PubChem CID: 5354661

CALCULATED PROPERTIES

• Acid pKa: 4.571578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4597359
• LogD (pH = 7.4): -0.31474948
• Log P: 2.4354808
• Molar Refractivity: 47.3419 cm^3
• Polarizability: 18.03205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%