2-chloro-3-ethyl-1,3-benzoxazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 93050
• Molecular Formular: C9H9BClF4NO
• Molecular Mass: 269.4314728
• Monoisotopic Mass: 269.04018487
• SMILES: o1c2c(cccc2)[n+](c1Cl)CC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC[n+]1c(Cl)oc2c1cccc2
• InChI: InChI=1S/C9H9ClNO.BF4/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
• InChIKey: MLQZANYFUYLJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-ethyl-1,3-benzoxazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-chloro-3-ethyl-1,3-benzoxazol-3-ium tetrafluoroborate
• Synonyms: 2-Chloro-3-ethylbenzoxazolium tetrafluoroborate

Database IDs

• CAS Number: 63212-53-3
• MDL Number: MFCD00011943
• PubChem SID: 162079748
• PubChem CID: 2724240

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7979934
• LogD (pH = 7.4): -1.7979934
• Log P: -1.7979934
• Molar Refractivity: 58.5827 cm^3
• Polarizability: 19.78226 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0062

Mild reagent which is able to activate alcohols to nucleophiles: Chem Lett., 383 (1997). Can act as a gentle reducing agent in the presence of base.