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

• ChemBase ID: 33765
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: c1(c(c(on1)CC)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1CCl)CC
• InChI: InChI=1S/C9H12ClNO3/c1-3-7-6(5-10)8(11-14-7)9(12)13-4-2/h3-5H2,1-2H3
• InChIKey: UBGMKJIZDYNRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026930
• PubChem SID: 160997072
• PubChem CID: 25219354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1932523
• LogD (pH = 7.4): 2.1932523
• Log P: 2.1932523
• Molar Refractivity: 53.4425 cm^3
• Polarizability: 19.989443 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false