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TBTU

CAT: 0926-FT07096-02Size: 1 KgDry Ice: NoHazardous: No
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CAT#:0926-FT07096-02Size:1 Kg
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CAS Number
125700-67-6
Synonyms
N, N, N', N'-Tetramethyl-O- (benzotriazol-1-yl) uronium tetrafluoroborate; O- (Benzotriazol-1-yl) -N, N, N', N'-tetramethyluronium tetrafluorob orate
MDL Number
MFCD00077413
Smiles
[B-] (F) (F) (F) F.CN (C) C (=[N+] (C) C) ON1C2=CC=CC=C2N=N1
Molecular Formula
C11H16N5O·BF4
Molecular Weight
321.08 g/mol
Controlled
No

Chemical Information

O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
CAS Number125700-67-6
PubChem CID2733207
IUPAC Name[benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
Molecular FormulaC11H16BF4N5O
Molecular Weight321.08
Topological Polar Surface Area46.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity306
SMILES
[B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1
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
InChIKey
JKEKMBGUVUKMQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
CAS: 125700-67-6
CID: 2733207
Formula: C11H16BF4N5O
MW: 321.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.08
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass321.1384030
Monoisotopic Mass321.1384030
Topological Polar Surface Area46.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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