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

• ChemBase ID: 53129
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1(cc(no1)C)C=O
• Canonical SMILES: Cc1cc(on1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
• InChIKey: GEWPFPUABRRBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-Methylisoxazole-5-carbaldehyde; 3-methyl-5-isoxazolecarbaldehyde

Database IDs

• CAS Number: 70753-36-5
• MDL Number: MFCD09751673
• PubChem SID: 162057892
• PubChem CID: 10582758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10166368
• LogD (pH = 7.4): 0.10166484
• Log P: 0.101664856
• Molar Refractivity: 28.553 cm^3
• Polarizability: 10.057504 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%