1-(bromomethyl)cyclopropane-1-carbonitrile

• ChemBase ID: 245382
• Molecular Formular: C5H6BrN
• Molecular Mass: 160.01184
• Monoisotopic Mass: 158.9683612
• SMILES: C1(C#N)(CC1)CBr
• Canonical SMILES: BrCC1(CC1)C#N
• InChI: InChI=1S/C5H6BrN/c6-3-5(4-7)1-2-5/h1-3H2
• InChIKey: XWUVFNLWVDQBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(bromomethyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(bromomethyl)cyclopropane-1-carbonitrile

Database IDs

• MDL Number: MFCD16875700
• PubChem SID: 164301292
• PubChem CID: 69018359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4297296
• LogD (pH = 7.4): 1.4297296
• Log P: 1.4297296
• Molar Refractivity: 31.3324 cm^3
• Polarizability: 11.914573 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.682

Product Information

• Purity: 95%