4,4-dichloro-2-phenylbut-3-enoic acid

• ChemBase ID: 195797
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: C(=C(Cl)Cl)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)C=C(Cl)Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6,8H,(H,13,14)
• InChIKey: UPAQVKNLEMIPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dichloro-2-phenylbut-3-enoic acid
• IUPAC Traditional name: 4,4-dichloro-2-phenylbut-3-enoic acid

Database IDs

• PubChem SID: 164251707
• PubChem CID: 3764873

CALCULATED PROPERTIES

• Acid pKa: 3.8279219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3736571
• LogD (pH = 7.4): -0.20044735
• Log P: 3.0488894
• Molar Refractivity: 66.9848 cm^3
• Polarizability: 21.704897 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds