chempirical

2-Ethyl-1,2-benzisoxazolium tetrafluoroborate

C9H10BF4NOCAS 4611-62-5234.99 g/mol

Open in Covalent MOL file
N+OFB−FFF

Properties

Molecular formula
C9H10BF4NO
Molar mass
234.99 g/mol
Exact mass
235.0792 Da
Melting point
109.5–110.2 °C
logP
3.04Crippen estimate
Polar surface area
17.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
4611-62-5
SMILES
CC[n+]1cc2ccccc2o1.F[B-](F)(F)F
InChIKey
OQZKECHXPFSOMI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1

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Names and synonyms

5 names
  • 1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-) (1:1)
  • 1,2-Benzisoxazolium, 2-ethyl-, tetrafluoroborate(1-)
  • Borate(1-), tetrafluoro-, 2-ethyl-1,2-benzisoxazolium
  • NSC 308785
  • 2-Ethyl-1,2-benzoxazol-2-ium; tetrafluoroboranuide

Work with 2-Ethyl-1,2-benzisoxazolium tetrafluoroborate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Bromo-1-ethylpyridinium tetrafluoroborate878-23-940 % similar Benzyltriethylammonium tetrafluoroborate77794-93-533 % similar 2-Ethylbenzofuran3131-63-331 % similar 2-Chloro-3-ethylbenzoxazolium tetrafluoroborate63212-53-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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