Basic information
- Standard SMILES
COS(=O)(=O)F- InChIKey
MBXNQZHITVCSLJ-UHFFFAOYSA-N- Molecular formula
- CH3FO3S
- Average molar mass
- 114.1 g/mol
- Monoisotopic mass
- 113.97869318
Overview
methylating agent, very toxic; HF & sulfuric acid generated when in contact with water; structure
Names & identifiers
- Preferred name
- Methyl fluorosulfate
- IUPAC
- fluorosulfonyloxymethane
- English name
- Methyl fluorosulfonate
- Molecular formula
- CH3FO3S
- Molecular weight
- 114.1
Names & synonyms
Show more names
Database identifiers
- CAS
421-20-5- PubChem CID
- 9870
- DTXSID
DTXSID8073180- UNII
- N015VFJ94Z
- EC Number
- 207-004-3
- Nikkaji
- J53.975I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- -95 ° · -95°
- Boiling point
- 93 °C · 93 °C
- Density
- 1.45 · 1.45
- refractive index
- 20 · nD20 1.3326
- Flash point
- 10 ℃ · 10℃
- form
- liquid
- Merck
- 6075 · 6075
- CAS DataBase Reference
- 421 · 421-20-5(CAS DataBase Reference)
- FDA UNII
- 15 VFJ94Z · N015VFJ94Z
- EPA Substance Registry System
- Fluorosulfuric acid, methyl ester (421-20-5)
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS02
- Signal word
- Danger
- Hazard statements
- 330 · H330-H301+H311-H315-H318-H225
- Precautionary statements
- 501 · P501-P260-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P361+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3265 · 3265
- RTECS
- 720000 · LP0720000
- Hazard Note
- Corrosive
- Hazardous Substances Data
- 421 · 421-20-5(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in mice: <112 mg/kg; LC50 1 hr for rats: 5-6 ppm (Hite)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards Summary
Extremely toxic; May cause pulmonary edema; [Merck Index] Reacts with moisture producing corrosive vapor; A strong tissue irritant; [Hawley] Evolves hydrofluoric and sulfuric acid on contact with water; [ChemIDplus] Corrosive to skin of rabbits; May cause pulmonary edema and corneal damage; Emergency treatment: see Hydrogen fluoride. [HSDB] A mutagen; Causes lacrimation and dyspnea in lethal-dose inhalation studies of rats; [RTECS] An irritant; May cause serious eye injury; May cause pulmonary edema; [MSDSonline]
Safety & protection
Protective Action Criteria (PAC)
0.0021 [ppm]
0.023 [ppm]
0.14 [ppm]
Toxicology
Human Toxicity Excerpts
THE POTENTIAL HAZARDS INCL PULMONARY EDEMA & CORNEAL DAMAGE ARE REITERATED.
INHALATION OF A MINUTE QUANTITY PROVED FATAL TO A 25-YR-OLD WHO SPILLED A FEW MILLILITERS OF FLUID CONTAINING METHYLFLUOROSULFONATE ON HIS CLOTHING.
EVALUATED IN 2 IN VITRO ASSAYS, SALMONELLA REVERSE MUTATION ASSAY OF AMES & CELL TRANSFORMATION ASSAY OF STYLES. FINDINGS WERE CONSISTENT WITH THIS MATERIAL BEING A POSSIBLE CARCINOGEN.
MARKEDLY TOXIC BY ALL ROUTES STUDIED (ORAL, INHALATION, OCULAR & DERMAL) PARTICULARLY BY INHALATION ROUTE.
Non-Human Toxicity Excerpts
EYE IRRITATION STUDY IN RABBITS SHOWED THAT IT WAS SEVERELY IRRITATING & CAPABLE OF PRODUCING TOXIC SIGNS & DEATH BY OCULAR ROUTE. DERMAL IRRITATION STUDY IN RABBITS SHOWED THAT IT WAS NOT ONLY CORROSIVE TO SKIN BUT ALSO CAPABLE OF CAUSING DEATH BY THIS ROUTE.
Antidote and Emergency Treatment
REMOVE CONTAMINATED CLOTHING IMMEDIATELY & DISPOSE OF WITH GREAT CARE. PROTECT PERSONNEL PROVIDING CARE FROM CONTAMINATION.
IMMEDIATE ADMIN OF CORTICOSTEROIDS SHOULD BE CONSIDERED IF THIS AGENT IS THOUGHT TO HAVE BEEN INHALED. CONTINUOUS CLOSE OBSERVATION DURING FIRST 24 HR IS NECESSARY.
Safety data
- rtecs
- LP0720000
- ridadr
- 3265
- Toxicity
- LD50 orally in mice: <112 mg/kg; LC50 1 hr for rats: 5-6 ppm (Hite)
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS02
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39
- Hazard statements
- H330-H301+H311-H315-H318-H225
- Precautionary statements
- P501-P260-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P361+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
- Hazardous Substances Data
- 421-20-5(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Applications
UsesIn organic synthesis as methylating agent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers38 total
Related reactions
Linked notes
Loading…