(2E)-3-(4-chlorophenyl)prop-2-enamide

• ChemBase ID: 302242
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1cc(ccc1/C=C/C(=O)N)Cl
• Canonical SMILES: NC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+
• InChIKey: PWXPFYVNYKVJBW-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)prop-2-enamide
• Synonyms: 4-Chlorocinnamamide; 4-氯肉桂酰胺

Database IDs

• CAS Number: 18166-64-8
• MDL Number: MFCD00017147
• Beilstein Number: 2084774

CALCULATED PROPERTIES

• Acid pKa: 15.167042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9331874
• LogD (pH = 7.4): 1.9331883
• Log P: 1.9331883
• Molar Refractivity: 49.6869 cm^3
• Polarizability: 18.754728 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%