tribromo(dimethyl-λ4-sulfanylidene)-λ5-borane

• ChemBase ID: 147428
• Molecular Formular: C2H6BBr3S
• Molecular Mass: 312.65704
• Monoisotopic Mass: 309.78333759
• SMILES: [B-]([S+](C)C)(Br)(Br)Br
• Canonical SMILES: Br[B-]([S+](C)C)(Br)Br
• InChI: InChI=1S/C2H6BBr3S/c1-7(2)3(4,5)6/h1-2H3
• InChIKey: NCVLHAUANAMSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromo(dimethyl-λ^4-sulfanylidene)-λ^5-borane
• IUPAC Traditional name: tribromo(dimethyl-λ^4-sulfanylidene)-λ^5-borane
• Synonyms: Dimethyl sulfide-tribromoborane; Tribromoborane-methyl sulfide; Boron tribromide dimethyl sulfide complex solution; Boron tribromide dimethyl sulfide complex; 三溴化硼-二甲基硫醚; 三溴甲基硫化硼; 硫化硼三溴化二甲基络合物 溶液; 硫化硼三溴化二甲基络合物

Database IDs

• CAS Number: 29957-59-3
• MDL Number: MFCD00043296
• PubChem SID: 24854865; 162241616; 24854866
• PubChem CID: 4181510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.22970214
• LogD (pH = 7.4): -0.22970214
• Log P: -0.22970214
• Molar Refractivity: 45.0261 cm^3
• Polarizability: 18.995373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)
• Density: 1.456 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3261; 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34; 23/24/25-34-40
• Safety Statements: 26-27-28.1-36/37/39-45; 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3261 8/PG 2; UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Concentration: 1.0 M in methylene chloride
• Linear Formula: (CH3)2S·BBr3; BBr3 · S(CH3)2

DETAILS

Sigma Aldrich - 247375

Packaging
25, 100 g in glass bottle
Application
Boron tribromide in convenient solid form. Used as a brominating agent.1
Reactant for preparation of:
• Precursor of HIV protease inhibitor KNI 764 using cation-exchange resin mediated Mannich reactionReagent for:
• Baylis-Hillman reactions

Sigma Aldrich - 247383

Packaging
100 mL in Sure/Seal™
Application
Convenient reagent for dealkylation of aryl ethers.1
Reactant for preparation of:
• Precursor of HIV protease inhibitor KNI 764 using cation-exchange resin mediated Mannich reactionReagent for:
• Baylis-Hillman reactions