beta-Hydroxyethyl sulfone
Basic information
- CAS
2580-77-0- Standard SMILES
O=S(=O)(CCO)CCO- InChIKey
QQLILYBIARWEIF-UHFFFAOYSA-N- Molecular formula
- C4H10O4S
- Average molar mass
- 154.19 g/mol
- Monoisotopic mass
- 154.02997997
Overview
metabolite of sulfur mustard
Names & identifiers
- Preferred name
- beta-Hydroxyethyl sulfone
- IUPAC
- 2-(2-hydroxyethylsulfonyl)ethanol
- English name
- 2,2'-Sulfonyldiethanol
- Molecular formula
- C4H10O4S
- Molecular weight
- 154.18
Names & synonyms
2580-77-02,2'-Sulfonyl bisethanolBis(2-hydroxyethyl) sulfonebeta-Hydroxyethyl sulfoneEthanol, 2,2'-sulfonylbis-2,2'-SulfinylbisethanolBis(beta-hydroxyethyl) sulfone8F8C9TE3KANSC-32716NSC-50845DTXSID2062533RefChem:80764
Show more names
BHESDiethanolsulfone22SULPHONYLBISETHANOLβ-Hydroxyethyl sulfone2-HYDROXY-ETHYL SULFONE2,2’-sulfinylbisethanol2,2’-sulfonylbis-ethano2,2’-sulfonylbisethanol2,2’-sulfonylbis-Ethanol
DTXCID7037395219-948-32,2'-SulfonyldiethanolDiethanol sulfone2,2'-Sulfonyldiethanol(65% in water)Sulfonyldiethanol2-(2-hydroxyethylsulfonyl)ethanolBis(2-hydroxyethyl)sulfone
Database identifiers
- CAS
2580-77-0- PubChem CID
- 92933
- DTXSID
DTXSID2062533- UNII
- 8F8C9TE3KA
- EC Number
- 219-948-3
- Nikkaji
- J57.756A
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
Density1.236 @25 °C
Vapor Pressure23.5 [mm Hg] @20 °C
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 58.1 °C · 58.1 °C
- Boiling point
- 432 ℃ · 432℃
- Density
- 1.236 g/mL · 1.236 g/mL at 25 °C
- vapor density
- 5.5 · 5.5 (vs air)
- vapor pressure
- 23.5 mm · 23.5 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.42
- Flash point
- 215 ℃ · 215℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.35 · 13.35±0.10(Predicted)
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
This chemical does not meet GHS hazard criteria for 6.8% (3 of 44) of reports.
Danger
H334 (93.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanol, 2,2'-sulfonylbis-
Ethanol, 2,2'-sulfonylbis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2'-sulfonylbis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Bis(2-hydroxyethyl) sulphone (EC: 219-948-3)
Ethanol, 2,2'-sulfonylbis-: Non hazardous
Hazard Classes and CategoriesResp. Sens. 1 (93.2%)
Safety & protection
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 43
- Signal word
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Consumer UsesSolvent
General Manufacturing InformationEthanol, 2,2'-sulfonylbis-: ACTIVE
Applications
Uses2,2''-Sulfonyldiethanol is a thiodiglycol metabolite or a urinary metabolite found in rats.
Related reactions
3 records
Compound notes
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