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

• ChemBase ID: 801233
• Molecular Formular: C5H5Cl2NO
• Molecular Mass: 166.0053
• Monoisotopic Mass: 164.97481915
• SMILES: o1c(nc(c1CCl)C)Cl
• Canonical SMILES: ClCc1oc(nc1C)Cl
• InChI: InChI=1S/C5H5Cl2NO/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
• InChIKey: ZDMVVRNIASQBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chloromethyl)-4-methyl-1,3-oxazole
• IUPAC Traditional name: 2-chloro-5-(chloromethyl)-4-methyl-1,3-oxazole
• Synonyms: 2-CHLORO-5-(CHLOROMETHYL)-4-METHYL-1,3-OXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4677649
• LogD (pH = 7.4): 1.4677649
• Log P: 1.4677649
• Molar Refractivity: 36.1292 cm^3
• Polarizability: 13.930554 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%