4-chloro-4-methylpentanenitrile

• ChemBase ID: 79674
• Molecular Formular: C6H10ClN
• Molecular Mass: 131.6033
• Monoisotopic Mass: 131.05017701
• SMILES: N#CCCC(Cl)(C)C
• Canonical SMILES: N#CCCC(Cl)(C)C
• InChI: InChI=1S/C6H10ClN/c1-6(2,7)4-3-5-8/h3-4H2,1-2H3
• InChIKey: OJOMDRICABYJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-4-methylpentanenitrile
• IUPAC Traditional name: 4-chloro-4-methylpentanenitrile
• Synonyms: 3-Chloro-1-cyano-3-methylbutane; 4-Chloro-4-methylpentanenitrile

Database IDs

• CAS Number: 72144-70-8
• MDL Number: MFCD00101759
• PubChem SID: 162044437
• PubChem CID: 2775314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5947726
• LogD (pH = 7.4): 1.5947726
• Log P: 1.5947726
• Molar Refractivity: 34.8876 cm^3
• Polarizability: 13.456518 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic