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

• ChemBase ID: 33767
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: c1(c(c(on1)C)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1CCl)C
• InChI: InChI=1S/C8H10ClNO3/c1-3-12-8(11)7-6(4-9)5(2)13-10-7/h3-4H2,1-2H3
• InChIKey: MIIDXFUCLVBTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739346
• PubChem SID: 160997074
• PubChem CID: 7174213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6707299
• LogD (pH = 7.4): 1.6707299
• Log P: 1.6707299
• Molar Refractivity: 48.9185 cm^3
• Polarizability: 18.175638 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false