Basic information
- CAS
16957-97-4- Standard SMILES
O=S1(=O)C=C(Br)c2ccccc21- InChIKey
BWCBGYFBSVPRLL-UHFFFAOYSA-N- Molecular formula
- C8H5BrO2S
- Average molar mass
- 245.09 g/mol
- Monoisotopic mass
- 243.91936
Names & identifiers
- Preferred name
- 3-Bromo-1lambda6-benzothiophene-1,1-dione
- IUPAC
- 3-bromo-1-benzothiophene 1,1-dioxide
- English name
- Benzo[b]thiophene,3-bromo-, 1,1-dioxide
- Molecular formula
- C8H5BrO2S
- Molecular weight
- 245.09
Names & synonyms
3-Bromo-1lambda6-benzothiophene-1,1-dioneRefChem:498308868-301-716957-97-43-Bromobenzothiophene 1,1-Dioxide3-bromo-1-benzothiophene 1,1-dioxideMFCD002343883-bromobenzo[b]thiophene 1,1-dioxideBenzo[b]thiophene, 3-bromo-, 1,1-dioxideNSC 1335893-Bromobenzothiophene1,1-DioxideNSC-133589
Show more names
Benzo[b]thiophene,3-bromo-, 1,1-dioxide
3-Bromobenzothiophene sulfone1,1-dioxide-3-bromothionaphteneDWA5WVD945SCHEMBL17121934DTXSID70168727BWCBGYFBSVPRLL-UHFFFAOYSA-NRAA95797AC4677
Database identifiers
- CAS
16957-97-4- PubChem CID
- 97582
- DTXSID
DTXSID70168727- UNII
- DWA5WVD945
- EC Number
- 868-301-7
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 183.5 · 183.5-184 °C
- Boiling point
- 403.9 · 403.9±45.0 °C(Predicted)
- Density
- 1.874 · 1.874±0.06 g/cm3(Predicted)
- FDA UNII
- 5 WVD945 · DWA5WVD945
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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
- H319-H302-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers7 total
韶远科技（上海）有限公司4000665055 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海安娅医药科技有限公司19106202509 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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