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4611-62-5 molecular structure
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2-ethyl-1,2-benzoxazol-2-ium trifluoroborane fluoride

ChemBase ID: 295899
Molecular Formular: C9H10BF4NO
Molecular Mass: 234.9864128
Monoisotopic Mass: 235.07915723
SMILES and InChIs

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

Cite this record

CBID:295899 http://www.chembase.cn/molecule-295899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4611-62-5
EC Number
225-019-3
MDL Number
MFCD00031785
PubChem SID
180681430
PubChem CID
24213256

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24213256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.139084  H Acceptors
H Donor LogD (pH = 5.5) -1.1244742 
LogD (pH = 7.4) -1.1244742  Log P -1.1244742 
Molar Refractivity 65.881 cm3 Polarizability 17.729107 Å3
Polar Surface Area 17.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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