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

• ChemBase ID: 235414
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=C\C(=O)O)(/c1cc(Cl)ccc1)\C
• Canonical SMILES: OC(=O)/C=C(/c1cccc(c1)Cl)\C
• InChI: InChI=1S/C10H9ClO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
• InChIKey: AXCCQHVRLZOUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172814
• PubChem SID: 164291324
• PubChem CID: 28791453

CALCULATED PROPERTIES

• Acid pKa: 4.1556582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6787885
• LogD (pH = 7.4): -0.023605857
• Log P: 3.0395255
• Molar Refractivity: 52.1467 cm^3
• Polarizability: 19.909573 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%