3-hydroxy-2,2-dimethylpropanenitrile

• ChemBase ID: 38191
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CC(C)(C#N)CO
• Canonical SMILES: OCC(C#N)(C)C
• InChI: InChI=1S/C5H9NO/c1-5(2,3-6)4-7/h7H,4H2,1-2H3
• InChIKey: WWXFHHXOVMQARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylpropanenitrile
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylpropanenitrile
• Synonyms: 3-Hydroxy-2,2-dimethylpropanenitrile

Database IDs

• CAS Number: 19295-57-9
• MDL Number: MFCD12028479
• PubChem SID: 161001498
• PubChem CID: 13531383

CALCULATED PROPERTIES

• Acid pKa: 14.450091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35336843
• LogD (pH = 7.4): 0.35336837
• Log P: 0.35336843
• Molar Refractivity: 27.1001 cm^3
• Polarizability: 10.412203 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.387

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%