2-(bromomethyl)prop-2-enenitrile

• ChemBase ID: 244877
• Molecular Formular: C4H4BrN
• Molecular Mass: 145.98526
• Monoisotopic Mass: 144.95271113
• SMILES: N#CC(=C)CBr
• Canonical SMILES: BrCC(=C)C#N
• InChI: InChI=1S/C4H4BrN/c1-4(2-5)3-6/h1-2H2
• InChIKey: YSTRHMIYRJIYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(bromomethyl)prop-2-enenitrile
• Synonyms: 2-(bromomethyl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD20621295
• PubChem SID: 164300787
• PubChem CID: 11804897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4124293
• LogD (pH = 7.4): 1.4124293
• Log P: 1.4124293
• Molar Refractivity: 28.437 cm^3
• Polarizability: 10.553119 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%