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

• ChemBase ID: 801229
• Molecular Formular: C4H3Cl2NO
• Molecular Mass: 151.97872
• Monoisotopic Mass: 150.95916908
• SMILES: o1c(nc(c1)CCl)Cl
• Canonical SMILES: ClCc1coc(n1)Cl
• InChI: InChI=1S/C4H3Cl2NO/c5-1-3-2-8-4(6)7-3/h2H,1H2
• InChIKey: XZFNORUVJGMDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4978656
• LogD (pH = 7.4): 1.4978656
• Log P: 1.4978656
• Molar Refractivity: 31.138 cm^3
• Polarizability: 12.198183 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%