(methylsulfanyl)methane; bromoborane

• ChemBase ID: 138499
• Molecular Formular: C2H8BBrS
• Molecular Mass: 154.86492
• Monoisotopic Mass: 153.96231366
• SMILES: BBr.CSC
• Canonical SMILES: CSC.BrB
• InChI: InChI=1S/C2H6S.BBrH2/c1-3-2;1-2/h1-2H3;1H2
• InChIKey: AQRNIOMHNXJPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methane; bromoborane
• IUPAC Traditional name: bromoborane; dimethyl sulfide
• Synonyms: Bromo(dimethyl sulfide)borane; Bromo(dimethyl sulfide)dihydroboron; mono-Bromoborane methyl sulfide complex solution; Boron monobromide methyl sulfide complex; Bromoborane methyl sulfide complex; mono-Bromoborane methyl sulfide complex; 单溴硼烷甲硫醚络合物 溶液; 单溴化硼甲基硫醚络合物; 溴硼烷甲基硫醚络合物; 单溴硼烷甲硫醚络合物

Database IDs

• CAS Number: 55652-52-3
• MDL Number: MFCD00011602
• PubChem SID: 162232754; 24855856; 24855285
• PubChem CID: 16043495

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2235795
• LogD (pH = 7.4): 1.2235795
• Log P: 1.2235795
• Molar Refractivity: 18.8917 cm^3
• Polarizability: 7.4785047 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 °C; 50 °F
• Density: 1.347 g/mL at 25 °C; 1.452 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T)
• UN Number: 2924; 3399
• German water hazard class: 3
• Hazard Class: 3; 4.3
• Packing Group: 1; 2
• Risk Statements: 11-14/15-34; 11-15-23/24/25-34-40
• Safety Statements: 16-23.2-26-36/37/39-45; 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H260-H314
• GHS Precautionary statements: P210-P223-P231 + P232-P280-P370 + P378-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2; UN 3399 4.3/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Concentration: 1.0 M in methylene chloride
• Linear Formula: (CH3)2S·BH2Br

DETAILS

Sigma Aldrich - 255092

Application
Reagent for hydroboration and synthesis of bromodialkylboranes.

Sigma Aldrich - 262064

Packaging
100 mL in Sure/Seal™
Application
Reactant for:
• Substitution reactions for synthesis of N-heterocyclic carbene boranes with boron-heteroatom bonds1
• Hydroboration reactions2
• Regio- and chemoselective brominative cleavage of terminal epoxides3