CAS 421-85-2 Trifluoromethylsulfonamide (HCID 79001)

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Basic information

CAS: 421-85-2
Standard SMILES: NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Molecular formula: CH2F3NO2S
Average molar mass: 149.09 g/mol

Overview

RN given refers to parent

Names & identifiers

Preferred name: Trifluoromethylsulfonamide
IUPAC: trifluoromethanesulfonamide
English name: Trifluoromethanesulfonamide
Molecular formula: CH2F3NO2S
Molecular weight: 149.09

Names & synonyms

Trifluoromethanesulfonamide421-85-2Trifluoromethylsulfonamide1,1,1-trifluoromethanesulfonamideTrifluoromethyl sulfonamideMethanesulfonamide, 1,1,1-trifluoro-DTXSID10194944RefChem:899604DTXCID50117435627-705-1trifluoromethanesulphonamideTRIFLUOROMETHANE SULFONAMIDE

Show more names

Trifluoromethanesulfonamide,96%TRIFLUOROMETHANESULFOMIDERIFLUOROMETHANESULFONAMIDETrifluoromethanesulphomideTrifluoroMethanesulfonaMide 95%Trifluoromethanesulphonamide98%

CH2F3NO2SMFCD00068714CHEMBL67511Triflamide1bcd1,1,1-Trifluoromethanesulfonamide; Trifluoromethanesulfonamidetriflimidic acidtrifluorometanesulfonamide

Database identifiers

CAS: 421-85-2
PubChem CID: 79001
DTXSID: DTXSID10194944
ChEMBL: CHEMBL67511
EC Number: 431-270-1、627-705-1

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 161

Experimental & physicochemical properties

Chemical Classes · 2 items

Ionic Liquids

Ionic Liquids -> Fluorinated Ionic Liquids

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point: 120 · 120-124 °C(lit.)
Boiling point: 164.6 · 164.6±45.0 °C(Predicted)
Density: 1.73 · 1.730±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 6.37 · 6.37±0.60(Predicted)
color: Off-White
Water Solubility: Soluble in water.
BRN: 1812099 · 1812099
InChI: InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2795

Hazard Classes and Categories · 2 items

Acute Tox. 4 (92.3%)

Acute Tox. 3 (50%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29350090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
REACH Registrations

Chemistry & industry

Applications

UsesTrifluoromethanesulfonamide is used as an intermediate in synthetic chemistry. It is used in the preparation of specific inhibitors of mammalian secreted phospholipases A2. It is also involved in the synthesis of ecicosanoids.