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O-(Benzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Tetrafluoroborate
CAS: 125700-67-6 | C11H16BF4N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125700-67-6
Molecular Formula:
C11H16BF4N5O
Molecular Mass:
321.09 g/mol
Names and Synonyms:
O-(Benzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Tetrafluoroborate
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) (1:1)
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-)
TBTU
O-Benzotriazolyl tetramethylisouronium tetrafluoroborate
O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate
(Benzotriazol-1-yloxy-dimethylamino-methylene)dimethylammonium tetrafluoroborate
2-(1H-Benzotriazol-1-yl)-N,N,N′,N′-tetramethylammonium tetrafluoroborate
O-Benzotriazol-1-yl-tetramethyluronium tetrafluoroborate
Identifiers:
SMILES:
CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChI:
InChI=1S/C11H16N5O.BF4/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.09 g/mol | CAS Common Chemistry |
| 321.087 g/mol | RDKit | |
| 321.138403412 g/mol | RDKit | |
| Canonical SMILES | O=N1=N[N+](C=2C=CC=CC21)=C(N(C)C)N(C)C.[F-][B+3]([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N5O.BF4/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXZJCMUCQIOBGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.01 Ų | RDKit |
| LogP | 1.0074999999999998 | RDKit |
| Molar Refractivity | 75.07940000000002 | RDKit |
