Basic information
- CAS
1127-35-1- Standard SMILES
O=C1CS(=O)(=O)c2ccccc21- InChIKey
LXCYNALXWGQUIK-UHFFFAOYSA-N- Molecular formula
- C8H6O3S
- Average molar mass
- 182.2 g/mol
- Monoisotopic mass
- 182.00376522
Names & identifiers
- Preferred name
- Benzo(b)thiophene-3(2H)-one 1,1-dioxide
- IUPAC
- 1,1-dioxo-1-benzothiophen-3-one
- English name
- 3-Oxo-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
- Molecular formula
- C8H6O3S
- Molecular weight
- 182.2
Names & synonyms
Benzo[b]thiophene-3(2H)-one 1,1-dioxideBenzo(b)thiophene-3(2H)-one 1,1-dioxideEINECS 214-429-8DTXSID10150141NSC 403326RefChem:565177DTXCID1072632214-429-81127-35-1Benzo[b]thiophen-3(2H)-one 1,1-dioxide1,1-dioxo-1-benzothiophen-3-one3-OXO-2,3-DIHYDROBENZO[B]THIOPHENE 1,1-DIOXIDE
Show more names
Benzo[b]thiophen-3(2H)1,1-diketobenzothiophen-3-one3-Oxo-2,3-dihydro-1-benzothiophene 1,1-dioxide
1-benzothiophen-3(2h)-one 1,1-dioxideMFCD001591641,1-dioxobenzothiophen-3-oneBenzo[b]thiophen-3(2H)-one, 1,1-dioxide3N8FFX6YKDBenzo[b]thiophene-3(2H)-one1,1-DioxideNSC-4033263-Oxo-2,3-dihydrobenzo[b]thiophene-1,1-dioxide
Database identifiers
- CAS
1127-35-1- PubChem CID
- 70780
- DTXSID
DTXSID10150141- UNII
- 3N8FFX6YKD
- EC Number
- 214-429-8
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 134 · 134-135 °C
- Boiling point
- 424.6 · 424.6±38.0 °C(Predicted)
- Density
- 1.498 · 1.498±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- color
- Yellow
- InChI
- InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2
- InChIKey
- LXCYNALXWGQUIK-UHFFFAOYSA-N
- SMILES
- O=S1(CC(C2=CC=CC=C21)=O)=O
- FDA UNII
- 3 N8FFX6YKD · 3N8FFX6YKD
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315-H302+H312+H332
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HS Code
- 2934999090 · 2934999090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315-H302+H312+H332
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Suppliers46 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
上海辅欣医药科技有限公司021-50872116 13391048226 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
宁波智锐新材料有限公司0574-87487840-805 15888368997
Related reactions
2 records
Compound notes
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