3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 86559
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: o1c(c(C(=O)Cl)c(n1)C)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1onc(c1C(=O)Cl)C
• InChI: InChI=1S/C9H7ClN2O3/c1-4-3-6(12-14-4)8-7(9(10)13)5(2)11-15-8/h3H,1-2H3
• InChIKey: HDAQKYGQLNYBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carbonyl chloride

Database IDs

• CAS Number: 306936-71-0
• MDL Number: MFCD00108948
• PubChem SID: 162073675
• PubChem CID: 2799370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.177257
• LogD (pH = 7.4): 1.1772574
• Log P: 1.1772574
• Molar Refractivity: 54.4396 cm^3
• Polarizability: 20.67253 Å^3
• Polar Surface Area: 69.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Safety Information

• Storage Warning: Corrosive