5-(chlorodifluoromethyl)-1,2-oxazole

• ChemBase ID: 97215
• Molecular Formular: C4H2ClF2NO
• Molecular Mass: 153.5145864
• Monoisotopic Mass: 152.97929781
• SMILES: o1nccc1C(F)(F)Cl
• Canonical SMILES: FC(c1ccno1)(Cl)F
• InChI: InChI=1S/C4H2ClF2NO/c5-4(6,7)3-1-2-8-9-3/h1-2H
• InChIKey: QVJPPFAOCXDDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorodifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chlorodifluoromethyl)-1,2-oxazole
• Synonyms: 5-(Chlorodifluoromethyl)-1,2-oxazole 98%

Database IDs

• CAS Number: 116611-76-8
• MDL Number: MFCD04972715
• PubChem SID: 162083826
• PubChem CID: 14181056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3423272
• LogD (pH = 7.4): 1.3423274
• Log P: 1.3423275
• Molar Refractivity: 28.186 cm^3
• Polarizability: 9.990448 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant