3-(4-ethylphenyl)prop-2-enoic acid

• ChemBase ID: 77267
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O=C(/C=C/c1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)
• InChIKey: GOIIVCHICYNWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)prop-2-enoic acid; (2E)-3-(4-ethylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)prop-2-enoic acid; (2E)-3-(4-ethylphenyl)prop-2-enoic acid
• Synonyms: 4-Ethylcinnamic acid; (2E)-3-(4-ethylphenyl)acrylic acid

Database IDs

• CAS Number: 28784-98-7
• MDL Number: MFCD02244465
• PubChem SID: 162042140
• PubChem CID: 1482753

CALCULATED PROPERTIES

• Acid pKa: 4.694644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.226376
• LogD (pH = 7.4): 0.44853652
• Log P: 3.0940764
• Molar Refractivity: 52.7021 cm^3
• Polarizability: 19.79691 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%