2-(dichloromethyl)-1,3-oxazole

• ChemBase ID: 812330
• Molecular Formular: C4H3Cl2NO
• Molecular Mass: 151.97872
• Monoisotopic Mass: 150.95916908
• SMILES: o1c(ncc1)C(Cl)Cl
• Canonical SMILES: ClC(c1ncco1)Cl
• InChI: InChI=1S/C4H3Cl2NO/c5-3(6)4-7-1-2-8-4/h1-3H
• InChIKey: KZABMPDUXAWBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloromethyl)-1,3-oxazole
• IUPAC Traditional name: 2-(dichloromethyl)-1,3-oxazole
• Synonyms: 2-DICHLOROMETHYL-OXAZOLE

Database IDs

• CAS Number: 885274-38-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3197299
• LogD (pH = 7.4): 1.3197303
• Log P: 1.3197303
• Molar Refractivity: 31.1839 cm^3
• Polarizability: 12.031566 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%