4-chloro-3,3-dimethylbutanenitrile

• ChemBase ID: 77552
• Molecular Formular: C6H10ClN
• Molecular Mass: 131.6033
• Monoisotopic Mass: 131.05017701
• SMILES: N#CCC(CCl)(C)C
• Canonical SMILES: ClCC(CC#N)(C)C
• InChI: InChI=1S/C6H10ClN/c1-6(2,5-7)3-4-8/h3,5H2,1-2H3
• InChIKey: IYTHQBPUIIUTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,3-dimethylbutanenitrile
• IUPAC Traditional name: 4-chloro-3,3-dimethylbutanenitrile
• Synonyms: 4-Chloro-3,3-dimethylbutyronitrile; 4-Chloro-3,3-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD09998372
• PubChem SID: 162042424
• PubChem CID: 14027413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6405946
• LogD (pH = 7.4): 1.6405946
• Log P: 1.6405946
• Molar Refractivity: 34.7003 cm^3
• Polarizability: 13.454811 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant