N-(4-chlorophenyl)prop-2-enamide

• ChemBase ID: 795740
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C=CC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: C=CC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)
• InChIKey: JEPAGMKWFWQECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: N-(4-chlorophenyl)prop-2-enamide
• Synonyms: N-(4-Chlorophenyl)acrylaMide

Database IDs

• CAS Number: 5453-48-5

CALCULATED PROPERTIES

• Acid pKa: 14.641101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5712938
• LogD (pH = 7.4): 2.5712938
• Log P: 2.5712938
• Molar Refractivity: 50.3735 cm^3
• Polarizability: 18.671553 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%