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

• ChemBase ID: 244176
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=C\c1cc(Cl)ccc1)(/C(=O)O)\C
• Canonical SMILES: Clc1cccc(c1)/C=C(/C(=O)O)\C
• InChI: InChI=1S/C10H9ClO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
• InChIKey: FCGZPQKRDHNWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00666054
• PubChem SID: 164300086
• PubChem CID: 5785456

CALCULATED PROPERTIES

• Acid pKa: 4.1134334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7347527
• LogD (pH = 7.4): 0.045234967
• Log P: 3.1356814
• Molar Refractivity: 52.2218 cm^3
• Polarizability: 19.910103 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%