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

• ChemBase ID: 276923
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C(=O)(Nc1cc(Br)ccc1)C=C
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
• InChIKey: PAJMSUNTWHMLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133822
• PubChem SID: 164332833
• PubChem CID: 21657832

CALCULATED PROPERTIES

• Acid pKa: 14.393702
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7360017
• LogD (pH = 7.4): 2.7360017
• Log P: 2.7360017
• Molar Refractivity: 53.1915 cm^3
• Polarizability: 19.597935 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%