2-hydroxy-2-(2H3)methyl(2H3)propanenitrile

• ChemBase ID: 165145
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C(O)(C)(C)C#N
• Canonical SMILES: N#CC(O)(C)C
• InChI: InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
• InChIKey: MWFMGBPGAXYFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(^2H₃)methyl(^2H₃)propanenitrile
• IUPAC Traditional name: 2-hydroxy-2-(^2H₃)methyl(^2H₃)propanenitrile
• Synonyms: 2-Hydroxy-2-(methyl-d3)-propanenitrile-3,3,3-d3; Acetone Cyanohydrin-d6; Perdeuterioacetone Cyanohydrin; 2-Cyano-2-propanol-1,1,1,3,3,3-d6

Database IDs

• CAS Number: 40662-43-9
• PubChem SID: 162259278
• PubChem CID: 10486800

CALCULATED PROPERTIES

• Acid pKa: 12.761321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.01888521
• LogD (pH = 7.4): 0.018883346
• Log P: 0.018885234
• Molar Refractivity: 22.5324 cm^3
• Polarizability: 8.581248 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oil