3-(4-chlorophenyl)-2-methylprop-2-enoic acid

• ChemBase ID: 285042
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=C\c1ccc(Cl)cc1)(/C(=O)O)\C
• Canonical SMILES: C/C(=C\c1ccc(cc1)Cl)/C(=O)O
• InChI: InChI=1S/C10H9ClO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: NOJHKAVGUZWMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-methylprop-2-enoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-methylprop-2-enoic acid
• Synonyms: 3-(4-chlorophenyl)-2-methylprop-2-enoic acid

Database IDs

• MDL Number: MFCD00136917
• PubChem SID: 180670573
• PubChem CID: 5790535

CALCULATED PROPERTIES

• Acid pKa: 4.110468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7319249
• LogD (pH = 7.4): 0.043351844
• Log P: 3.1356814
• Molar Refractivity: 52.2218 cm^3
• Polarizability: 19.90867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%