Basic information
- CAS
3084-53-5- Standard SMILES
C[S+](C)C.[Br-]- InChIKey
GOTIICCWNAPLMN-UHFFFAOYSA-M- Molecular formula
- C3H9BrS
- Average molar mass
- 157.08 g/mol
- Monoisotopic mass
- 155.96083
Names & identifiers
- Preferred name
- Sulfonium, trimethyl-, bromide (1:1)
- IUPAC
- trimethylsulfanium bromide
- English name
- Trimethylsulfonium bromide
- Molecular formula
- C3H9S.Br
- Molecular weight
- 157.07
Names & synonyms
Trimethylsulfonium bromide3084-53-5Sulfonium, trimethyl-, bromideSulfonium, trimethyl-, bromide (1:1)UNII-J59NCR7385J59NCR7385NSC-140307NSC 140307DTXSID90883945RefChem:186596DTXCID501023422678-448-7
Show more names
TRIMETHYLSULPHONIUM BROMIDETrimethylsulfur bromiderimethylsulfanium,bromidetrimethyl-sulfoniubromidetrimethylsulfanium,bromideTrimethylsulphoniumBromide99%Trimethylsulfonium bromide,99%
TrimethylsulfoniumbromideC3H9BrSMFCD00051367trimethylsulfanium;bromideSCHEMBL634832Trimethylsulfonium bromide, 97%AC2631NSC140307
Database identifiers
- CAS
3084-53-5- PubChem CID
- 2735154
- DTXSID
DTXSID90883945- UNII
- J59NCR7385
- EC Number
- 678-448-7
Properties
Computed structural properties
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 8
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 203 °C · 203°C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- very faint turbidity
- BRN
- 3556022 · 3556022
- InChI
- InChI=1S/C3H9S.BrH/c1-4(2)3;/h1-3H3;1H/q+1;/p-1
- InChIKey
- GOTIICCWNAPLMN-UHFFFAOYSA-M
- SMILES
- C[S+](C)C.[Br-]
- CAS DataBase Reference
- 3084 · 3084-53-5(CAS DataBase Reference)
- FDA UNII
- 59 NCR7385 · J59NCR7385
- EPA Substance Registry System
- Sulfonium, trimethyl-, bromide (3084-53-5)
- UNSPSC Code
- 12352101 · 12352101
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 47 reports by companies.；There are 5 notifications provided by 46 of 47 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Sulfonium, trimethyl-, bromide (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Sulfonium, trimethyl-, bromide (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 29-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34299
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；STOT SE 3 (95.7%)
Regulatory information
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 6,900 lb；2022: 7,100 lb；2021: 46,000 lb；2020: 50,300 lb
Industry UsesCatalyst
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Sulfonium, trimethyl-, bromide (1:1): ACTIVE
Applications
UsesTrimethylsulfonium bromide is an important pharmaceutical intermediate and chemical raw material for the preparation of methylcobalamin and epoxy resins. Methylcobalamin is the active form of vitamin B12 and is used to treat peripheral neuropathy, diabetic neuropathy, and amyotrophic lateral sclerosis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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