4-bromobut-2-enenitrile

• ChemBase ID: 239318
• Molecular Formular: C4H4BrN
• Molecular Mass: 145.98526
• Monoisotopic Mass: 144.95271113
• SMILES: N#C/C=C/CBr
• Canonical SMILES: BrC/C=C/C#N
• InChI: InChI=1S/C4H4BrN/c5-3-1-2-4-6/h1-2H,3H2
• InChIKey: DNQQWHOUZPHKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobut-2-enenitrile
• IUPAC Traditional name: 4-bromobut-2-enenitrile
• Synonyms: 4-bromobut-2-enenitrile

Database IDs

• MDL Number: MFCD20483910
• PubChem SID: 164295228
• PubChem CID: 11126402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4035138
• LogD (pH = 7.4): 1.4035138
• Log P: 1.4035138
• Molar Refractivity: 29.7534 cm^3
• Polarizability: 10.552517 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%