chempirical

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate

C12H22F6N6OP2CAS 56602-33-6442.29 g/mol

Open in Covalent MOL file
NP+ONNNNNFP−FFFFF
Tertiary amine

Properties

Molecular formula
C12H22F6N6OP2
Molar mass
442.29 g/mol
Exact mass
442.1235 Da
logP
4.60Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number
56602-33-6
SMILES
CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[P-](F)(F)(F)(F)F
InChIKey
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

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Names and synonyms

15 names · show all
  • 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
  • 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

Work with Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

PyBOP128625-52-568 % similar (7-Azabenzotriazol-1-yloxy)tris(dimethylamino)phosphonium Hexafluorophosphate156311-85-267 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-650 % similar (Benzotriazol-1-yloxy)dipiperidinocarbenium hexafluorophosphate190849-64-049 % similar (6-Chloro-1H-benzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate893413-42-846 % similar ((7-Azabenzotriazol-1-YL)oxy)tris(pyrrolidino)phosphonium hexafluorophosphate156311-83-045 % similar Bis(hydroxybenzotriazolyl) carbonate88544-01-843 % similar Hdbtu164861-52-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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