2-(1,3-oxazol-2-yl)acetonitrile

• ChemBase ID: 175903
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: c1oc(nc1)CC#N
• Canonical SMILES: N#CCc1ncco1
• InChI: InChI=1S/C5H4N2O/c6-2-1-5-7-3-4-8-5/h3-4H,1H2
• InChIKey: GBVNLARDRLKRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-oxazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-oxazol-2-yl)acetonitrile
• Synonyms: 2-Cyanomethyl-1,3-oxazole; 2-Oxazoleacetonitrile

Database IDs

• CAS Number: 809533-78-6
• PubChem SID: 164231813
• PubChem CID: 20562996

CALCULATED PROPERTIES

• Acid pKa: 10.55455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.011624601
• LogD (pH = 7.4): -0.0119246105
• Log P: -0.011620756
• Molar Refractivity: 26.5315 cm^3
• Polarizability: 9.8912 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O846510

An acetonitrile substituted oxazole.