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Bop Reagent
CAS: 56602-33-6 | C12H22F6N6OP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56602-33-6
Molecular Formula:
C12H22F6N6OP2
Molecular Mass:
442.28 g/mol
Names and Synonyms:
Bop Reagent
Phosphorus(1+), [1-(hydroxy-κO)-1H-benzotriazolato]tris(N-methylmethanaminato)-, (T-4)-, hexafluorophosphate(1-) (1:1)
Phosphorus(1+), (1-hydroxy-1H-benzotriazolato-O)tris(N-methylmethanaminato)-, (T-4)-, hexafluorophosphate(1-)
Phosphate(1-), hexafluoro-, (T-4)-(1-hydroxy-1H-benzotriazolato-O)tris(N-methylmethanaminato)phosphorus(1+)
1H-Benzotriazole, 1-hydroxy-, phosphorus complex
Methanamine, N-methyl-, phosphorus complex
BOP hexafluorophosphate
BOP reagent
Le BOP
BOP
(Benzotriazol-1-yloxy)tris(dimethylamino) hexafluorophosphate
Benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate
2-(1H-Benzotriazol-1-yl)tris(dimethylamino)phosphonium hexafluorophosphate
1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate
Castro's reagent
Castro reagent
Identifiers:
SMILES:
CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[P-](F)(F)(F)(F)F
InChI:
InChI=1S/C12H22N6OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18;1-7(2,3,4,5)6/h7-10H,1-6H3;/q+1;-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 442.28 g/mol | CAS Common Chemistry |
| 442.28499999999997 g/mol | RDKit | |
| 442.123451904 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/BOP_reagent | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].N1=NN(O[P+](N(C)C)(N(C)C)N(C)C)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22N6OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18;1-7(2,3,4,5)6/h7-10H,1-6H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGEVGECQZUIPSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | BOP reagent | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 4.604700000000004 | RDKit |
| Molar Refractivity | 95.65700000000005 | RDKit |
