Basic information
- CAS
202289-38-1- Standard SMILES
COCCN(CCOC)S(F)(F)F- InChIKey
APOYTRAZFJURPB-UHFFFAOYSA-N- Molecular formula
- C6H14F3NO2S
- Average molar mass
- 221.24 g/mol
- Monoisotopic mass
- 221.06973435
Overview
structure in first source
Names & identifiers
- Preferred name
- (Bis(2-methoxyethyl)amino)sulfur trifluoride
- IUPAC
- 2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
- English name
- Bis(2-methoxyethyl)aminosulfur trifluoride
- Molecular formula
- C6H14F3NO2S
- Molecular weight
- 221.24
Names & synonyms
[Bis(2-methoxyethyl)amino]sulfur trifluoride(bis(2-methoxyethyl)amino)sulfur trifluorideRefChem:568786202289-38-1Bis(2-methoxyethyl)aminosulfur trifluorideDeoxo-FluorDeoxy-fluorBASTBis(2-methoxyethyl)aminosulphurtrifluorideC6H14F3NO2S2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-lambda4-sulfanyl)ethanamineMFCD01321415
Show more names
BIS(2-METHOXYETHYL)AMINO-SULFUR TRIFLUORIDEdeoxo-fluor solutionDeoxo-Fluor/BAST1,1,1-trifluoro-N,N-bis(2-methoxyethyl)-l4-sulfanamineBis(2-methoxyethyl)aminosulfur Trifluoride (ca. 50% in Tetrahydrofuran)phur trifLDeoxo-Fluor(R) solution
bis(2-methoxyethyl)(trifluoro-lambda4-sulfanyl)amineA6219390VZSulfur, trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-.kappa.N]-, (T-4)-Deoxo-Fluor(R)(bis-(2-methoxyethyl)amino)sulfur trifluoride[bis-(2-methoxyethyl)amino]sulfur trifluorideDeoxo-flourUNII-A6219390VZ
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 22.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Boiling point
- 80 °C · >80°C
- Density
- 1.2 g/mL · 1.2 g/mL at 25 °C(lit.)
- refractive index
- 1.427 to · 1.4270 to 1.4310
- Flash point
- 205 °F · 205 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- pka
- -7.46 · -7.46±0.70(Predicted)
- Specific Gravity
- 1.2 · 1.2
- color
- clear yellow
- Merck
- 14 · 14,2897
- InChI
- InChI=1S/C6H14F3NO2S/c1-11-5-3-10(4-6-12-2)13(7,8)9/h3-6H2,1-2H3
- InChIKey
- APOYTRAZFJURPB-UHFFFAOYSA-N
- SMILES
- N(CCOC)(CCOC)S(F)(F)F
- CAS DataBase Reference
- 202289 · 202289-38-1(CAS DataBase Reference)
- FDA UNII
- 6219390 VZ · A6219390VZ
- EPA Substance Registry System
- 2 · Sulfur, trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-.kappa.N]-, (T-4)- (202289-38-1)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H201 (33.8%): (Deleted) Explosive; mass explosion hazard [Danger Explosives]
P210, P230, P231+P232, P240, P250, P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P370+P380, P372, P373, P401, P402+P404, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H261 (50%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8716
Hazard Classes and Categories
Water-react. 2 (50%)
Expl. 1.1 (33.8%)
Safety data
- F
- 10-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN REST
- hs_code
- 29319090
- risk_code
- 14-23/25-29-35-67-65-63-48/20-25-11-40-37-19
- Signal word
- Danger
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationSulfur, trifluoro[2-methoxy-N-(2-methoxyethyl)ethanaminato-.kappa.N]-, (T-4)-: ACTIVE
Applications
UsesVersatile, thermally stable nucleophilic fluorinating reagent.
UsesBis(2-methoxyethyl)aminosulfur trifluoride is used as the reactant for:Fluorination reactionsPreparation of fluorinated catechols via Umpolung based nucleophilic deoxyfluorinationPreparation of imidazole derivatives as CXCR3 antagonistsRing expansion reactionsSynthesis of acyl azides from carboxylic acidsAldehydes or ketones from carboxylic acids and Grignard reagents via in situ generation of Weinreb amides
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海恩氟佳科技有限公司15800445152 · [email protected]
Related reactions
295 records
Compound notes
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