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Molecule
O-(Benzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Tetrafluoroborate
CAS: 125700-67-6 · C11H16BF4N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125700-67-6
- Molecular Formula
- C11H16BF4N5O
- Molecular Mass
- 321.09 g/mol
Identifiers
CAS Registry Number
125700-67-6
SMILES
CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChI Key
ZXZJCMUCQIOBGO-UHFFFAOYSA-N
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
Names and Synonyms
- O-(Benzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Tetrafluoroborate Systematic Name
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) (1:1) Synonym
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, tetrafluoroborate(1-) Synonym
- TBTU Synonym
- O-Benzotriazolyl tetramethylisouronium tetrafluoroborate Synonym
- O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate Synonym
- (Benzotriazol-1-yloxy-dimethylamino-methylene)dimethylammonium tetrafluoroborate Synonym
- 2-(1H-Benzotriazol-1-yl)-N,N,N′,N′-tetramethylammonium tetrafluoroborate Synonym
- O-Benzotriazol-1-yl-tetramethyluronium tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.09 g/mol | CAS Common Chemistry |
| 321.138403412 g/mol | RDKit | |
| 321.087 g/mol | RDKit | |
| 322.093 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 1.0075 | RDKit | |
| Molar Refractivity | 75.07940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 321.087 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 321.09 g/mol. Edit any field — others recompute live.
