CAS 1717-59-5 2,2-Difluoro-2-(fluorosulfonyl)acetic acid (HCID 2737516)

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Basic information

CAS: 1717-59-5
Standard SMILES: O=C(O)C(F)(F)S(=O)(=O)F
InChIKey: VYDQUABHDFWIIX-UHFFFAOYSA-N
Molecular formula: C2HF3O4S
Average molar mass: 178.09 g/mol
Monoisotopic mass: 177.95476417

Names & identifiers

Preferred name: 2,2-Difluoro-2-(fluorosulfonyl)acetic acid
IUPAC: 2,2-difluoro-2-fluorosulfonylacetic acid
English name: 2-(Fluorosulfonyl)difluoroacetic acid
Molecular formula: C2HF3O4S
Molecular weight: 178.09

Names & synonyms

1717-59-52,2-Difluoro-2-(fluorosulfonyl)acetic acidDTXSID10372104RefChem:243286DTXCID70323137629-236-82-(fluorosulfonyl)difluoroacetic acid2-(fluorosulphonyl)difluoroacetic acid2,2-difluoro-2-fluorosulfonylacetic aciddifluoro(fluorosulfonyl)acetic acidC2HF3O4Sfluorosulfonyldifluoroacetic acid

Show more names

2,2-DIFLUORO-2-(FLUOROSULFONYL)ACETATEDifluoro(fluorosulphonyl)acetic acidDifluoro(fluorosulphonyl)acetic acid 98%2,2-Difluoro-2-(fluorosulfony)acetic Acid2,2-Difluoro-2-(fluorosulfonyl)aceticAcid>Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-

2,2-difluoro-2-fluorosulfonyl-acetic Acid2-Fluorosulfonyldifluoroacetic acidMFCD01320807Acetic acid, difluoro(fluorosulfonyl)-(FLUOROSULFONYL)DIFLUOROACETIC ACIDFSO2CF2CO2HSCHEMBL28373fluorosulfonyl difluoroacetic acid

Database identifiers

CAS: 1717-59-5
PubChem CID: 2737516

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 236

Physicochemical properties

Boiling point: 153 °C · 153 °C(lit.)
Density: 1.723 g/mL · 1.723 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.36(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
solubility: Chloroform (Soluble), DMSO (Slightly)
form: liquid
pka: -0.38 · -0.38±0.10(Predicted)
color: colorless
Water Solubility: It is soluble in water.
Sensitive: Moisture Sensitive
InChI: InChI=1S/C2HF3O4S/c3-2(4,1(6)7)10(5,8)9/h(H,6,7)
InChIKey: VYDQUABHDFWIIX-UHFFFAOYSA-N
SMILES: C(O)(=O)C(F)(F)S(F)(=O)=O
CAS DataBase Reference: 1717 · 1717-59-5(CAS DataBase Reference)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (86.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 1 (86.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: No
ridadr: UN 1760 8/PG 2
hs_code: 29159000
risk_code: 34-35-27/28
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C,T+
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45-28
hazard_class: 8
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H300+H310-H314
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (300g or 300ml)

Chemistry & industry

Applications · 4 items

Uses2,2-Difluoro-2-(fluorosulfonyl)acetic acid, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an important reagent in the synthesis of difluorocarbenes and difluorocyclopropanes.

UsesAn important reagent in the synthesis of difluorocarbenes and difluorocyclopropanes.

UsesDifluorocarbene source for the difluoromethylation of alcohols.

General Description2,2-Difluoro-2-(fluorosulfonyl)acetic acid reagent is employed as a difluorocarbene source for difluoromethylation of phenolic hydroxyl groups.