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

• ChemBase ID: 58589
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1c(cc(o1)C#N)C
• Canonical SMILES: Cc1cc(on1)C#N
• InChI: InChI=1S/C5H4N2O/c1-4-2-5(3-6)8-7-4/h2H,1H3
• InChIKey: CWGHXEQLWFSUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-5-carbonitrile
• IUPAC Traditional name: 3-methyl-1,2-oxazole-5-carbonitrile
• Synonyms: 3-Methylisoxazole-5-carbonitrile; 3-Methyl-5-isoxazolecarbonitrile; 3-methyl-5-isoxazolecarbonitrile

Database IDs

• CAS Number: 65735-07-1
• MDL Number: MFCD14702909
• PubChem SID: 162063352
• PubChem CID: 21271257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24525668
• LogD (pH = 7.4): 0.24525867
• Log P: 0.2452587
• Molar Refractivity: 27.6906 cm^3
• Polarizability: 9.968938 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H4N2O

DETAILS

Sigma Aldrich - CBR00067

Other Notes
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Legal Information
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