N-(3-chlorophenyl)prop-2-enamide

• ChemBase ID: 283273
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C(=O)(Nc1cc(Cl)ccc1)C=C
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C9H8ClNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
• InChIKey: NZXQEWMZAUGCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: N-(3-chlorophenyl)prop-2-enamide
• Synonyms: N-(3-chlorophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD00583235
• PubChem SID: 180668804
• PubChem CID: 245968

CALCULATED PROPERTIES

• Acid pKa: 14.316442
• 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: 18.675646 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%