2-(1,2-oxazol-4-yl)acetonitrile

• ChemBase ID: 261894
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1occ(c1)CC#N
• Canonical SMILES: N#CCc1conc1
• InChI: InChI=1S/C5H4N2O/c6-2-1-5-3-7-8-4-5/h3-4H,1H2
• InChIKey: ZMJZNHYSDJGFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1,2-oxazol-4-yl)acetonitrile
• Synonyms: 2-(1,2-oxazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD08701346
• PubChem SID: 164317804
• PubChem CID: 23006338

CALCULATED PROPERTIES

• Acid pKa: 9.558811
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.033450134
• LogD (pH = 7.4): 0.030488776
• Log P: 0.03348837
• Molar Refractivity: 27.7869 cm^3
• Polarizability: 9.893914 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.457

Product Information

• Purity: 95%