2-hydroxy-2-(oxolan-3-yl)acetonitrile

• ChemBase ID: 239323
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N#CC(C1COCC1)O
• Canonical SMILES: N#CC(C1COCC1)O
• InChI: InChI=1S/C6H9NO2/c7-3-6(8)5-1-2-9-4-5/h5-6,8H,1-2,4H2
• InChIKey: VCRKYUBLJVLAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(oxolan-3-yl)acetonitrile
• IUPAC Traditional name: 2-hydroxy-2-(oxolan-3-yl)acetonitrile
• Synonyms: 2-hydroxy-2-(oxolan-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD12169349
• PubChem SID: 164295233
• PubChem CID: 43436605

CALCULATED PROPERTIES

• Acid pKa: 12.215111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7519138
• LogD (pH = 7.4): -0.75192034
• Log P: -0.7519137
• Molar Refractivity: 31.6642 cm^3
• Polarizability: 12.265506 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.557

Product Information

• Purity: 95%