5-chloro-2,2-dimethylpentanenitrile

• ChemBase ID: 279795
• Molecular Formular: C7H12ClN
• Molecular Mass: 145.62988
• Monoisotopic Mass: 145.06582707
• SMILES: N#CC(CCCCl)(C)C
• Canonical SMILES: ClCCCC(C#N)(C)C
• InChI: InChI=1S/C7H12ClN/c1-7(2,6-9)4-3-5-8/h3-5H2,1-2H3
• InChIKey: AGJFOWMZIAASOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,2-dimethylpentanenitrile
• IUPAC Traditional name: 5-chloro-2,2-dimethylpentanenitrile
• Synonyms: 5-chloro-2,2-dimethylpentanenitrile

Database IDs

• MDL Number: MFCD19232056
• PubChem SID: 164335705
• PubChem CID: 264217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4411902
• LogD (pH = 7.4): 2.4411902
• Log P: 2.4411902
• Molar Refractivity: 39.5071 cm^3
• Polarizability: 15.288969 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%