2-(propan-2-yloxy)acetonitrile

• ChemBase ID: 285433
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCOC(C)C
• Canonical SMILES: CC(OCC#N)C
• InChI: InChI=1S/C5H9NO/c1-5(2)7-4-3-6/h5H,4H2,1-2H3
• InChIKey: ANOCAHQLPCCXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)acetonitrile
• IUPAC Traditional name: 2-isopropoxyacetonitrile
• Synonyms: 2-(propan-2-yloxy)acetonitrile

Database IDs

• MDL Number: MFCD09949304
• PubChem SID: 180670964
• PubChem CID: 21391664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4338646
• LogD (pH = 7.4): 0.4338646
• Log P: 0.4338646
• Molar Refractivity: 27.2438 cm^3
• Polarizability: 10.482579 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%