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125700-67-6 | 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) (1:1)
CAS No: 125700-67-6 Catalog No: AG000OI0 MDL No:MFCD00077413
Product Description
Catalog Number:
AG000OI0
Chemical Name:
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) (1:1)
CAS Number:
125700-67-6
Molecular Formula:
C11H16BF4N5O++
Molecular Weight:
321.0823
MDL Number:
MFCD00077413
IUPAC Name:
[benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium;tetrafluoroborate
InChI:
InChI=1S/C11H16N5O.BF4/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChI Key:
JKEKMBGUVUKMQB-UHFFFAOYSA-N
SMILES:
F[B+](F)(F)F.CN(C(=[O+]n1nnc2c1cccc2)N(C)C)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.138g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.087g/mol
Monoisotopic Mass:
321.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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