5-methyl-1,2-oxazole-3-carbonitrile

• ChemBase ID: 75896
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1c(cc(o1)C)C#N
• Canonical SMILES: Cc1cc(no1)C#N
• InChI: InChI=1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3
• InChIKey: JTPIMYCMWLOEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-3-carbonitrile
• IUPAC Traditional name: 5-methyl-1,2-oxazole-3-carbonitrile
• Synonyms: 5-methyl-3-isoxazolecarbonitrile; 3-Cyano-5-methylisoxazole; 5-Methylisoxazole-3-carbonitrile 97%; 5-Methylisoxazole-3-carbonitrile

Database IDs

• CAS Number: 57351-99-2
• MDL Number: MFCD09064940
• PubChem SID: 162040814
• PubChem CID: 24229456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.779299
• LogD (pH = 7.4): 0.7792991
• Log P: 0.7792991
• Molar Refractivity: 27.9993 cm^3
• Polarizability: 9.970457 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%; 97%