(methylsulfanyl)methane; bromocopper

• ChemBase ID: 147511
• Molecular Formular: C2H6BrCuS
• Molecular Mass: 205.58404
• Monoisotopic Mass: 203.86695569
• SMILES: CSC.[Cu]Br
• Canonical SMILES: CSC.Br[Cu]
• InChI: InChI=1S/C2H6S.BrH.Cu/c1-3-2;;/h1-2H3;1H;/q;;+1/p-1
• InChIKey: PMHQVHHXPFUNSP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methane; bromocopper
• IUPAC Traditional name: copper(I) bromide; dimethyl sulfide
• Synonyms: Cuprous bromide dimethyl sulfide complex; Copper(I) bromide methyl sulfide complex; Cuprous bromide methyl sulfide complex; Copper(I) bromide dimethyl sulfide complex; Copper(I) bromide-dimethyl sulfide complex; Copper(I) bromide methyl sulfide complex; 一溴化铜与甲基硫的络合物; 溴化亚铜与甲基硫的络合物; 溴化亚铜与二甲基硫的络合物; 溴化亚铜(I)二甲硫醚复合物; 溴化亚铜与甲基硫的络合物

Database IDs

• CAS Number: 54678-23-8
• EC Number: 259-292-5
• MDL Number: MFCD00043295
• Beilstein Number: 4386581
• PubChem SID: 24853810; 162241699; 24882066
• PubChem CID: 2724234

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

• Apperance: Crystalline
• Melting Point: 124-129°C dec.; 132 °C (dec.)(lit.)

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3335
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (RT); 99%
• Grade: purum
• Linear Formula: CuBr · CH3SCH3

DETAILS

Sigma Aldrich - 230502

Application
Catalyst employed in the addition of Grignard reagents (alkyl, alkenyl, aryl) to fullerenes. This process adds 5 organic groups to [60]fullerene and 3 groups to [70]fullerene.1
Packaging
10, 50 g in glass bottle

Sigma Aldrich - 61166

Other Notes
Crystalline complex for the preparation of organocuprate reagents; review1; their use for the preparation of trisubstituted olefins2; Preparation of vinyl and allyl cuprates3,4,5