bromodimethylsulfanium bromide

• ChemBase ID: 140964
• Molecular Formular: C2H6Br2S
• Molecular Mass: 221.94204
• Monoisotopic Mass: 219.85569519
• SMILES: C[S+](C)Br.[Br-]
• Canonical SMILES: C[S+](Br)C.[Br-]
• InChI: InChI=1S/C2H6BrS.BrH/c1-4(2)3;/h1-2H3;1H/q+1;/p-1
• InChIKey: RGVBVVVFSXWUIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromodimethylsulfanium bromide
• IUPAC Traditional name: bromodimethylsulfanium bromide
• Synonyms: Bromodimethylsulfonium bromide; 溴化二甲基溴化锍

Database IDs

• CAS Number: 50450-21-0
• MDL Number: MFCD10000904
• PubChem SID: 162235201
• PubChem CID: 11481441

CALCULATED PROPERTIES

• Acid pKa: 17.296799
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.16769567
• LogD (pH = 7.4): -0.16769567
• Log P: -0.16769567
• Molar Refractivity: 28.0177 cm^3
• Polarizability: 10.700282 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C2H6SBr2

DETAILS

Sigma Aldrich - 694142

Packaging
5, 25 g in glass bottle