5-ethoxy-2-methyl-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 804289
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: o1c(nc(c1OCC)C(=O)Cl)C
• Canonical SMILES: CCOc1oc(nc1C(=O)Cl)C
• InChI: InChI=1S/C7H8ClNO3/c1-3-11-7-5(6(8)10)9-4(2)12-7/h3H2,1-2H3
• InChIKey: ZOHMXEXPEMDGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-methyl-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-ethoxy-2-methyl-1,3-oxazole-4-carbonyl chloride
• Synonyms: 5-ETHOXY-2-METHYLOXAZOLE-4-CARBONYL CHLORIDE

Database IDs

• CAS Number: 3357-62-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9033925
• LogD (pH = 7.4): 0.9033925
• Log P: 0.9033925
• Molar Refractivity: 42.4159 cm^3
• Polarizability: 16.395912 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%