2-chloro-2-methylpropanenitrile

• ChemBase ID: 241959
• Molecular Formular: C4H6ClN
• Molecular Mass: 103.55014
• Monoisotopic Mass: 103.01887688
• SMILES: N#CC(Cl)(C)C
• Canonical SMILES: N#CC(Cl)(C)C
• InChI: InChI=1S/C4H6ClN/c1-4(2,5)3-6/h1-2H3
• InChIKey: AMAFFZUDKROYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-methylpropanenitrile
• IUPAC Traditional name: 2-chloro-2-methylpropanenitrile
• Synonyms: 2-chloro-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD16146959
• PubChem SID: 164297869
• PubChem CID: 76849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3734771
• LogD (pH = 7.4): 1.3734771
• Log P: 1.3734771
• Molar Refractivity: 25.5834 cm^3
• Polarizability: 9.803501 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%