5-methyl-1,2-oxazole

• ChemBase ID: 77712
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: o1nccc1C
• Canonical SMILES: Cc1ccno1
• InChI: InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
• InChIKey: AGQOIYCTCOEHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole
• IUPAC Traditional name: isoxazole, 5-methyl-
• Synonyms: 5-METHYL ISOXAZOLE; 5-Methyl-1,2-oxazole; 5-Methylisoxazole

Database IDs

• CAS Number: 5765-44-6
• EC Number: 227-289-8
• MDL Number: MFCD00003152
• PubChem SID: 162042583
• PubChem CID: 79833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5373465
• LogD (pH = 7.4): 0.53735244
• Log P: 0.53735256
• Molar Refractivity: 22.6497 cm^3
• Polarizability: 8.099031 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C
• Density: 1.018 g/ml

Safety Information

• Storage Warning: Flammable/Light Sensitive
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

MP Biomedicals - 05224768

MP Biomedicals Rare Chemical collection