dimethyl-1,2-oxazole-4-carbonitrile

• ChemBase ID: 80462
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1c(c(c(o1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)noc1C
• InChI: InChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
• InChIKey: NBLIVFMKDQOTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-carbonitrile
• Synonyms: 4-Cyano-3,5-dimethylisoxazole; 3,5-Dimethylisoxazole-4-carbonitrile

Database IDs

• CAS Number: 31301-46-9
• MDL Number: MFCD02681974
• PubChem SID: 162067582
• PubChem CID: 2776140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52481115
• LogD (pH = 7.4): 0.5248188
• Log P: 0.5248189
• Molar Refractivity: 32.9628 cm^3
• Polarizability: 11.715417 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46.5-50°C

Safety Information

• Storage Warning: Toxic/Harmful