bromotris(dimethylamino)phosphanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 150771
• Molecular Formular: C6H18BrF6N3P2
• Molecular Mass: 388.0691612
• Monoisotopic Mass: 387.00635217
• SMILES: CN(C)[P+](N(C)C)(N(C)C)Br.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN([P+](N(C)C)(N(C)C)Br)C
• InChI: InChI=1S/C6H18BrN3P.F6P/c1-8(2)11(7,9(3)4)10(5)6;1-7(2,3,4,5)6/h1-6H3;/q+1;-1
• InChIKey: XELPBWPBGHCIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromotris(dimethylamino)phosphanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: bromotris(dimethylamino)phosphanium hexafluorophosphate
• Synonyms: BroP; Bromotris(N-methylmethanaminato)-phosphorus hexafluorophosphate; Bromotris(dimethylamino)phosphonium hexafluorophosphate; 溴代三(二甲基氨基)磷鎓六氟磷酸盐

Database IDs

• CAS Number: 50296-37-2
• MDL Number: MFCD00191864
• PubChem SID: 24866311; 162244931; 24851158
• PubChem CID: 10221847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9179272
• LogD (pH = 7.4): -0.9179272
• Log P: -0.9179272
• Molar Refractivity: 55.9306 cm^3
• Polarizability: 22.193861 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 45-34
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H350
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: BrP[N(CH3)2]3PF6

DETAILS

Sigma Aldrich - 420107

Packaging
250 mg in glass bottle
Application
Reagent for: Conjugate addition of nitroalkanes to an acrylate equivalent1 A novel polymer supported approach to nucleoside modification2 Asymmetric hydrogenations3 Peptide coupling4 Pyrrolidine hydroxylation5 Synthesis of cyclic PNA-based compound directed against HIV-1 TAR RNA6

Sigma Aldrich - 18570

General description
may contain ≥0.1% HMPT
Other Notes
Coupling reagent for N-methyl amino acids without racemization7; Coupling of α,α-dialkyl amino acids, e.g. AIB8
Application
Reagent for: Conjugate addition of nitroalkanes to an acrylate equivalent1 A novel polymer supported approach to nucleoside modification2 Asymmetric hydrogenations3 Peptide coupling4 Pyrrolidine hydroxylation5 Synthesis of cyclic PNA-based compound directed against HIV-1 TAR RNA6