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

• ChemBase ID: 804291
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: o1c(nc(c1OCC)C(=O)Cl)c1ccccc1
• Canonical SMILES: CCOc1oc(nc1C(=O)Cl)c1ccccc1
• InChI: InChI=1S/C12H10ClNO3/c1-2-16-12-9(10(13)15)14-11(17-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: GQWJRNMYKMRRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54644-14-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.805098
• LogD (pH = 7.4): 2.805098
• Log P: 2.805098
• Molar Refractivity: 73.0768 cm^3
• Polarizability: 24.749262 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%