(2E)-3-(2-chlorophenyl)but-2-enoic acid

• ChemBase ID: 269086
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=C\C(=O)O)(/c1c(Cl)cccc1)\C
• Canonical SMILES: OC(=O)/C=C(/c1ccccc1Cl)\C
• InChI: InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)/b7-6+
• InChIKey: MPYCDNZCWADMHD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172852
• PubChem SID: 164324996
• PubChem CID: 28791514

CALCULATED PROPERTIES

• Acid pKa: 3.9696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5008361
• LogD (pH = 7.4): -0.13672076
• Log P: 3.0395255
• Molar Refractivity: 52.1467 cm^3
• Polarizability: 19.9157 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%