3-methyl-1,2-oxazole

• ChemBase ID: 287293
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: Cc1nocc1
• Canonical SMILES: Cc1ccon1
• InChI: InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3
• InChIKey: CUMCMYMKECWGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole
• IUPAC Traditional name: 3-methyl-1,2-oxazole
• Synonyms: 3-Methylisoxazole

Database IDs

• CAS Number: 30842-90-1
• MDL Number: MFCD00020814
• PubChem SID: 180672824
• PubChem CID: 96098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4691542
• LogD (pH = 7.4): 0.4691613
• Log P: 0.4691614
• Molar Refractivity: 22.0915 cm^3
• Polarizability: 8.096849 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%