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Molecule
Hbtu
CAS: 94790-37-1 · C11H16F6N5OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94790-37-1
- Molecular Formula
- C11H16F6N5OP
- Molecular Mass
- 379.24 g/mol
Identifiers
CAS Registry Number
94790-37-1
SMILES
CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChI Key
BSKUEERROYGAFF-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N5O.F6P/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
Names and Synonyms
- Hbtu Synonym
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, hexafluorophosphate(1-) (1:1) Synonym
- 1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, hexafluorophosphate(1-), 3-oxide Synonym
- HBTU Synonym
- N-HBTU Synonym
- 1-[Bis(dimethylamino)methylene]-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.24 g/mol | CAS Common Chemistry |
| 379.24499999999995 g/mol | RDKit | |
| 379.245 g/mol | RDKit | |
| 380.253 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HBTU | CAS Common Chemistry |
| Canonical SMILES | O=N1=N[N+](C=2C=CC=CC21)=C(N(C)C)N(C)C.[F-][P+5]([F-])([F-])([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N5O.F6P/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BSKUEERROYGAFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[Bis(dimethylamino)methylene]-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 3.089900000000002 | RDKit |
| 3.0899 | RDKit | |
| Molar Refractivity | 78.46140000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 379.099666082 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 379.24 g/mol. Edit any field — others recompute live.
