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

• ChemBase ID: 795721
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C(=O)(O)C=Cc1cc(ccc1)Cl
• Canonical SMILES: OC(=O)C=Cc1cccc(c1)Cl
• InChI: InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
• InChIKey: FFKGOJWPSXRALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)prop-2-enoic acid
• Synonyms: 3-(3-Chlorophenyl)acrylic acid

Database IDs

• CAS Number: 1866-38-2

CALCULATED PROPERTIES

• Acid pKa: 4.0225115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2522501
• LogD (pH = 7.4): -0.4058847
• Log P: 2.740131
• Molar Refractivity: 47.8647 cm^3
• Polarizability: 18.076284 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%