4-chloro-2-hydroxy-3,3-dimethylbutanenitrile

• ChemBase ID: 286665
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: N#CC(C(CCl)(C)C)O
• Canonical SMILES: ClCC(C(C#N)O)(C)C
• InChI: InChI=1S/C6H10ClNO/c1-6(2,4-7)5(9)3-8/h5,9H,4H2,1-2H3
• InChIKey: UTRSMSHVIDVBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
• IUPAC Traditional name: 4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
• Synonyms: 4-chloro-2-hydroxy-3,3-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD22370013
• PubChem SID: 180672196
• PubChem CID: 21768897

CALCULATED PROPERTIES

• Acid pKa: 12.069289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.925436
• LogD (pH = 7.4): 0.92542684
• Log P: 0.92543614
• Molar Refractivity: 36.0385 cm^3
• Polarizability: 14.122253 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%