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Molecule
Bop Reagent
CAS: 56602-33-6 · C12H22F6N6OP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56602-33-6
- Molecular Formula
- C12H22F6N6OP2
- Molecular Mass
- 442.28 g/mol
Identifiers
CAS Registry Number
56602-33-6
SMILES
CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[P-](F)(F)(F)(F)F
InChI Key
MGEVGECQZUIPSV-UHFFFAOYSA-N
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
Names and Synonyms
- Bop Reagent Synonym
- Phosphorus(1+), [1-(hydroxy-κO)-1H-benzotriazolato]tris(N-methylmethanaminato)-, (T-4)-, hexafluorophosphate(1-) (1:1) Synonym
- Phosphorus(1+), (1-hydroxy-1H-benzotriazolato-O)tris(N-methylmethanaminato)-, (T-4)-, hexafluorophosphate(1-) Synonym
- Phosphate(1-), hexafluoro-, (T-4)-(1-hydroxy-1H-benzotriazolato-O)tris(N-methylmethanaminato)phosphorus(1+) Synonym
- 1H-Benzotriazole, 1-hydroxy-, phosphorus complex Synonym
- Methanamine, N-methyl-, phosphorus complex Synonym
- BOP hexafluorophosphate Synonym
- BOP reagent Synonym
- Le BOP Synonym
- BOP Synonym
- (Benzotriazol-1-yloxy)tris(dimethylamino) hexafluorophosphate Synonym
- Benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate Synonym
- 2-(1H-Benzotriazol-1-yl)tris(dimethylamino)phosphonium hexafluorophosphate Synonym
- 1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate Synonym
- Castro's reagent Synonym
- Castro reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.28 g/mol | CAS Common Chemistry |
| 442.28499999999997 g/mol | RDKit | |
| 442.285 g/mol | RDKit | |
| 443.293 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 4.604700000000004 | RDKit |
| 4.6047 | RDKit | |
| 4.17 | chempirical lib | |
| Molar Refractivity | 95.65700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 442.123451904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 442.28 g/mol. Edit any field — others recompute live.
