3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide
Basic information
- CAS
67488-50-0- Standard SMILES
COC(=O)C1=CCS(=O)(=O)C1- InChIKey
YHHZABJZHHCDNW-UHFFFAOYSA-N- Molecular formula
- C6H8O4S
- Average molar mass
- 176.19 g/mol
- Monoisotopic mass
- 176.01432991
Names & identifiers
- Preferred name
- 3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide
- IUPAC
- methyl 1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
- English name
- 3-Methoxycarbonyl-3-sulfolene
- Molecular formula
- C6H8O4S
- Molecular weight
- 176.19
Names & synonyms
67488-50-03-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxideRefChem:282770methyl 2,5-dihydrothiophene-3-carboxylate 1,1-dioxide3-Methoxycarbonyl-3-sulfoleneMethyl 3-sulfolene-3-carboxylatemethyl 1,1-dioxo-2,5-dihydrothiophene-3-carboxylateMFCD00042754NSC6404393-Sulfolene-3-carboxylic Acid Methyl EsterAKOS002679151AS-69332
Show more names
NSC 6404393-Carbomethoxy-3-sulfolene3-Methoxycarbonyl-3-sulfolene ,98%Methyl3-Sulfolene-3-carboxylate>methyl 2,5-dihydro-3-thenoate 1,1-dioxide
METHYL 1,1-DIOXO-2,5-DIHYDRO-1??-THIOPHENE-3-CARBOXYLATE2,5-Dihydro-3-methoxycarbonylthiophene 1,1-Dioxide3-Methoxycarbonyl-3-sulpholene3-Methoxycarbonyl-2,5-dihydrothiophene-1,1-dioxide67488-50-03-carbomethoxysulpholene3-Methoxycarbonyl-2,1-dioxideSCHEMBL2738384CHEMBL1970243
Database identifiers
- CAS
67488-50-0- PubChem CID
- 368979
- ChEMBL
CHEMBL1970243
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 60 · 60-62 °C
- Boiling point
- 360.8 · 360.8±42.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 1368581 · 1368581
- CAS DataBase Reference
- 67488 · 67488-50-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 4.10
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-Methoxycarbonyl-3-sulfolene is a useful reactant for the synthesis of bicyclic and tricyclic compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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