1,3,2Lambda6-benzodioxathiole-2,2-dione
Basic information
- CAS
4074-55-9- Standard SMILES
O=S1(=O)Oc2ccccc2O1- InChIKey
ORZMSMCZBZARKY-UHFFFAOYSA-N- Molecular formula
- C6H4O4S
- Average molar mass
- 172.16 g/mol
- Monoisotopic mass
- 171.98302978
Names & identifiers
- Preferred name
- 1,3,2Lambda6-benzodioxathiole-2,2-dione
- IUPAC
- 1,3,2λ6-benzodioxathiole 2,2-dioxide
- English name
- Catechol Sulfate
- Molecular formula
- C6H4O4S
- Molecular weight
- 172.16
Names & synonyms
1,3,2lambda6-benzodioxathiole-2,2-dioneRefChem:412306886-563-04074-55-91,3,2-Benzodioxathiole, 2,2-dioxideBenzo[d][1,3,2]dioxathiole 2,2-dioxideMFCD000158851,3,2-benzodioxathiole 2,2-dioxide1,3,2lambda6-benzodioxathiole 2,2-dioxidebenzene sulfateo-phenylene sulfatePyrocatechol cyclic sulfate
Show more names
Catechol Sulfate
SCHEMBL1281505SCHEMBL31620243DTXSID00396293ORZMSMCZBZARKY-UHFFFAOYSA-NEAA074551,3,2-benzodioxathiol 2,2-dioxideAKOS005090457Benzo[d][1,3,2]dioxathiole2,2-dioxide
Database identifiers
- CAS
4074-55-9- PubChem CID
- 3777667
- DTXSID
DTXSID00396293- EC Number
- 886-563-0
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 47 °C · 47 °C
- Boiling point
- 104 °C · 104 °C
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- solubility
- Sparingly sol water and hexane; sol most organic solvents.
- Appearance
- white solid or colorless needles.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H302-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H302-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesUsed as a selective reagent for the conversion of amines to sulfamate salts and sulfamides; mild reagent for sulfonation of carbon acids.
Related reactions
1 records
Compound notes
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