2-ethyl-1,2-benzoxazol-2-ium trifluoroborane fluoride

• ChemBase ID: 295899
• Molecular Formular: C9H10BF4NO
• Molecular Mass: 234.9864128
• Monoisotopic Mass: 235.07915723
• SMILES: B(F)(F)F.CC[n+]1cc2ccccc2o1.[F-]
• Canonical SMILES: FB(F)F.CC[n+]1cc2c(o1)cccc2.[F-]
• InChI: InChI=1S/C9H10NO.BF3.FH/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3)4;/h3-7H,2H2,1H3;;1H/q+1;;/p-1
• InChIKey: PXSLYZLYMMWFIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,2-benzoxazol-2-ium trifluoroborane fluoride
• IUPAC Traditional name: 2-ethyl-1,2-benzoxazol-2-ium boron trifluoride fluoride
• Synonyms: N-Ethylbenzisoxazolium tetrafluoroborate; N-乙基苯异恶唑酮 四氟硼酸盐

Database IDs

• CAS Number: 4611-62-5
• EC Number: 225-019-3
• MDL Number: MFCD00031785
• PubChem SID: 180681430
• PubChem CID: 24213256

CALCULATED PROPERTIES

• Acid pKa: 18.139084
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1244742
• LogD (pH = 7.4): -1.1244742
• Log P: -1.1244742
• Molar Refractivity: 65.881 cm^3
• Polarizability: 17.729107 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• Reagent for peptide coupling by ring-opening of the isoxazole group to form a phenolic active ester: Tetrahedron, 21, 3019 (1965); 23, 2001 (1967); 30, 3677, 3955, 3969 (1974).