3-(2-chlorophenyl)-2-methylprop-2-enoic acid

• ChemBase ID: 243369
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=C(\C(=O)O)/C)/c1c(Cl)cccc1
• Canonical SMILES: OC(=O)/C(=C/c1ccccc1Cl)/C
• InChI: InChI=1S/C10H9ClO2/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)
• InChIKey: OYWFDXZJJUELMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-2-methylprop-2-enoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-2-methylprop-2-enoic acid
• Synonyms: 3-(2-chlorophenyl)-2-methylprop-2-enoic acid

Database IDs

• MDL Number: MFCD00092192
• PubChem SID: 164299279
• PubChem CID: 6164379

CALCULATED PROPERTIES

• Acid pKa: 4.1274133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7480743
• LogD (pH = 7.4): 0.054174833
• Log P: 3.1356814
• Molar Refractivity: 52.2218 cm^3
• Polarizability: 19.915792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%