4-chloro-2,2-dimethylbutanenitrile

• ChemBase ID: 279106
• Molecular Formular: C6H10ClN
• Molecular Mass: 131.6033
• Monoisotopic Mass: 131.05017701
• SMILES: N#CC(CCCl)(C)C
• Canonical SMILES: ClCCC(C#N)(C)C
• InChI: InChI=1S/C6H10ClN/c1-6(2,5-8)3-4-7/h3-4H2,1-2H3
• InChIKey: JEFSZASOUUCOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,2-dimethylbutanenitrile
• IUPAC Traditional name: 4-chloro-2,2-dimethylbutanenitrile
• Synonyms: 4-chloro-2,2-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD19232491
• PubChem SID: 164335016
• PubChem CID: 357881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9966215
• LogD (pH = 7.4): 1.9966215
• Log P: 1.9966215
• Molar Refractivity: 34.9061 cm^3
• Polarizability: 13.4546585 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%