Ethanesulfinic acid
Basic information
- CAS
20035-08-9- Standard SMILES
CCS(=O)O- InChIKey
RQIFXTOWUNAUJC-UHFFFAOYSA-N- Molecular formula
- C2H6O2S
- Average molar mass
- 94.14 g/mol
- Monoisotopic mass
- 94.0088506
Names & identifiers
- Preferred name
- Ethanesulfinic acid
- IUPAC
- ethanesulfinic acid
- English name
- Sodium ethanesulfinate
- Molecular formula
- C2H5NaO2S
- Molecular weight
- 116.11
Names & synonyms
Ethanesulfinic acid598-59-4DTXSID40331128RefChem:340148DTXCID4028222220035-08-9InChI=1/C2H6O2S/c1-2-5(3)4/h2H2,1H3,(H,3,4Ethanesulfinicacidethyl sulfinic acidSCHEMBL491082SCHEMBL491083SCHEMBL7050189
Show more names
Nsc371084ethanesulfinateSodium Ethanesulfinatesodium 1-sulfinatoethaneETHANE SULFINIC ACID SODIUMETHANE SULFINIC ACID SODIUM SALTEthanesulfinic acid, sodium salt (8CI,9CI)
SCHEMBL7050192RQIFXTOWUNAUJC-UHFFFAOYSA-NAKOS030229291DB-072709EN300-267650
Database identifiers
- CAS
20035-08-9、598-59-4- PubChem CID
- 435496
- DTXSID
DTXSID40331128- EC Number
- 812-301-1
- Nikkaji
- J1.976.197E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 42.9
Physicochemical properties
- Melting point
- 292 °C · 292°C
- Density
- 1.372 · 1.372
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- Appearance
- White to light yellow Solid
- InChI
- InChI=1S/C2H6O2S.Na/c1-2-5(3)4;/h2H2,1H3,(H,3,4);/q;+1/p-1
- InChIKey
- UWIVVFQECQYHOB-UHFFFAOYSA-M
- SMILES
- S(CC)(=O)[O-].[Na+]
- UNSPSC Code
- 12352001 · 12352001
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesThe following Baran Sulfinate is a part of a toolbox of diversification reagents, which are ideal for the late-stage functionalization of nitrogen-containing heterocycles. The regioselectivity can be effectively tuned by modification of the pH and solvent selection.Radical-Based Regioselective C–H Functionalization of Electron-Deficient Heteroarenes: Scope; Tunability; and Predictability
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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