methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 58810
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: o1c(c(c(n1)C(=O)OC)CCl)C
• Canonical SMILES: COC(=O)c1noc(c1CCl)C
• InChI: InChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3
• InChIKey: QEMGAHVFVGNBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 4-(chloromethyl)-5-methylisoxazole-3-carboxylate; methyl 4-(chloromethyl)-5-methyl-3-isoxazolecarboxylate

Database IDs

• CAS Number: 1177292-31-7
• MDL Number: MFCD14702898
• PubChem SID: 162063573
• PubChem CID: 50896490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5139219
• LogD (pH = 7.4): 1.513922
• Log P: 1.3139219
• Molar Refractivity: 44.1699 cm^3
• Polarizability: 16.366766 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false