Basic information
- CAS
31554-48-0- Standard SMILES
O=S1(=O)CC=C(CBr)C1- InChIKey
OQRRQSOMYYJAFE-UHFFFAOYSA-N- Molecular formula
- C5H7BrO2S
- Average molar mass
- 211.08 g/mol
- Monoisotopic mass
- 209.93501256
Names & identifiers
- Preferred name
- Thiophene, 3-(bromomethyl)-2,5-dihydro-, 1,1-dioxide
- IUPAC
- 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide
- English name
- 3-(BROMOMETHYL)-2,5-DIHYDRO-1H-1-LAMBDA6-THIOPHENE-1,1-DIONE
- Molecular formula
- C5H7BrO2S
- Molecular weight
- 211.08
Names & synonyms
31554-48-03-(Bromomethyl)sulfoleneThiophene, 3-(bromomethyl)-2,5-dihydro-, 1,1-dioxideDTXSID5067633RefChem:189612DTXCID50383833-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide3-bromomethyl-2,5-dihydrothiophene-1,1-dioxide3-(BROMOMETHYL)-2,5-DIHYDRO-1??-THIOPHENE-1,1-DIONE3-(bromomethyl)-2,5-dihydrothiophene-1,1-dioneEnamine_0020223-bromomethyl-3-sulfolene
Show more names
AKOS MSC-0120AKOS BBS-00004851
3-(Bromomethyl)-3-sulfoleneSCHEMBL7191154HMS1399L20MFCD00456654SBB002483STK6811123-(BROMOMETHYL)-2,5-DIHYDRO-1H-1-LAMBDA6-THIOPHENE-1,1-DIONEAKOS000269596
Database identifiers
- CAS
31554-48-0- PubChem CID
- 712958
- DTXSID
DTXSID5067633
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 87 · 87-88 °C(Solv: ethanol (64-17-5))
- Boiling point
- 342.9 · 342.9±42.0 °C(Predicted)
- Density
- 1.747 · 1.747±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 3 · Thiophene, 3-(bromomethyl)-2,5-dihydro-, 1,1-dioxide (31554-48-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationThiophene, 3-(bromomethyl)-2,5-dihydro-, 1,1-dioxide: INACTIVE
Applications
Uses3-Bromomethyl-2,5-dihydrothiophene-1,1-dioxide acts as a reagent for the synthetic preparation of gelsemine used for pathological anxiety.
Suppliers4 total
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
上海茉馥医药科技有限公司+86-188369842 +86-15618151133 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
1 records
Compound notes
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