2-(5-methyl-1,2-oxazol-3-yl)acetonitrile

• ChemBase ID: 274635
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1oc(cc1CC#N)C
• Canonical SMILES: Cc1cc(no1)CC#N
• InChI: InChI=1S/C6H6N2O/c1-5-4-6(2-3-7)8-9-5/h4H,2H2,1H3
• InChIKey: FMCBKOOPDBRCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-methyl-1,2-oxazol-3-yl)acetonitrile
• Synonyms: (5-methyl-3-isoxazolyl)acetonitrile; 2-(5-methyl-1,2-oxazol-3-yl)acetonitrile

Database IDs

• CAS Number: 35166-41-7
• MDL Number: MFCD09909633
• PubChem SID: 164330545
• PubChem CID: 11217252

CALCULATED PROPERTIES

• Acid pKa: 10.749634
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61889625
• LogD (pH = 7.4): 0.61870605
• Log P: 0.6189
• Molar Refractivity: 32.5646 cm^3
• Polarizability: 11.643395 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%