5-methyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 17886
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1(c(onc1)C)C(=O)Cl
• Canonical SMILES: Cc1oncc1C(=O)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-4(5(6)8)2-7-9-3/h2H,1H3
• InChIKey: ZKAQPVQEYCFRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 5-Methyl-isoxazole-4-carbonyl chloride; 5-methyl-4-isoxazolecarbonyl chloride; 5-methylisoxazole-4-carbonyl chloride; 5-Methylisoxazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 67305-24-2
• MDL Number: MFCD03411599
• PubChem SID: 160981193
• PubChem CID: 2759917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72826463
• LogD (pH = 7.4): 0.7282651
• Log P: 0.7282651
• Molar Refractivity: 33.7644 cm^3
• Polarizability: 12.019729 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/14mm
• Partition Coefficient: 1.433

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%