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

• ChemBase ID: 285314
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: C(=C\C(=O)O)(/c1cc(Cl)ccc1)\CC
• Canonical SMILES: CC/C(=C\C(=O)O)/c1cccc(c1)Cl
• InChI: InChI=1S/C11H11ClO2/c1-2-8(7-11(13)14)9-4-3-5-10(12)6-9/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: ZKZHDZCPOCQOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172818
• PubChem SID: 180670845
• PubChem CID: 28791461

CALCULATED PROPERTIES

• Acid pKa: 4.287149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2475128
• LogD (pH = 7.4): 0.5117816
• Log P: 3.4840941
• Molar Refractivity: 56.7477 cm^3
• Polarizability: 21.745365 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%