(2E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile

• ChemBase ID: 42131
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: C(=C\C#N)(\c1ccc(cc1)Br)/N
• Canonical SMILES: N#C/C=C(\c1ccc(cc1)Br)/N
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2/b9-5+
• InChIKey: AHDJAZMPXGPTEA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-amino-3-(4-bromophenyl)prop-2-enenitrile
• Synonyms: 3-Amino-3-(4-bromophenyl)acrylonitrile

Database IDs

• MDL Number: MFCD01871637
• PubChem SID: 162046894
• PubChem CID: 5706853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7383715
• LogD (pH = 7.4): 1.7387221
• Log P: 1.7387266
• Molar Refractivity: 53.2118 cm^3
• Polarizability: 19.430029 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%