Basic information
- CAS
493-57-2- Standard SMILES
O=C1Sc2ccccc2C1=O- InChIKey
MHESOLAAORBNPM-UHFFFAOYSA-N- Molecular formula
- C8H4O2S
- Average molar mass
- 164.18 g/mol
- Monoisotopic mass
- 163.99320037
Names & identifiers
- Preferred name
- Benzo(b)thiophene-2,3-dione
- IUPAC
- 1-benzothiophene-2,3-dione
- English name
- benzo[b]thiophene-2,3-dione
- Molecular formula
- C8H4O2S
- Molecular weight
- 164.18
Names & synonyms
Benzo[b]thiophene-2,3-dione493-57-2Thioisatin2,3-ThionaphthenequinoneBenzothiophene-2,3-dioneBenzo(b)thiophene-2,3-dioneThianaphthenequinoneThionaphthoquinoneThionaphthenequinone2,3-Dioxo-2,3-dihydrothionaphtheneBenzo[b]thiophen-2,3-dionDTXSID80197760
Show more names
NSC 114478benzothiophene-2,3-quinoneBenzo[b]thiophen-2,3-dione2,3-Benzo[b]thiophenedioneBenzo[b]thiophene-2,3-dione >=97% (GC)
2,3-Dihydrobenzo[b]thiophen-2,3-dione2,3-Dioxo-2,3-dihydrobenzo[b]thiopheneBenzo(b)thiophen-2,3-dion2,3-Dihydrobenzo(b)thiophen-2,3-dione2,3-Dioxo-2,3-dihydrobenzo(b)thiopheneRefChem:118203DTXCID40120251MHESOLAAORBNPM-UHFFFAOYSA-N
Database identifiers
- CAS
493-57-2- PubChem CID
- 97303
- DTXSID
DTXSID80197760- ChEMBL
CHEMBL2204876- UNII
- X9WM98PQ5P
- EC Number
- 663-005-2
- Nikkaji
- J6.068B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 119 · 119-121°C
- Boiling point
- 261.64 °C · 261.64°C (rough estimate)
- Density
- 1.3633 · 1.3633 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Store at room temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly, Sonicated), Methanol (Slightly)
- form
- Solid
- color
- Light Orange to Dark Red
- BRN
- 118077 · 118077
- InChI
- 1S/C8H4O2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
- InChIKey
- MHESOLAAORBNPM-UHFFFAOYSA-N
- SMILES
- O=C1Sc2ccccc2C1=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 317 · H317-H318
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
Danger
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.4%)
Safety data
- wgk
- 3
- risk_code
- 41-43-52
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H318
- Hazard Classifications
- Eye Dam. 1Skin Sens. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Usesbenzo[b]thiophene-2,3-dione is a useful synthetic intermediate for the preparation of novel antiinflammatory agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers37 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司
Related reactions
7 records
Compound notes
Loading…