Basic information
- CAS
29083-16-7- Standard SMILES
O=C1NS(=O)(=O)c2ccc(Cl)cc21- InChIKey
WGKQCRDCROUYLI-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3S
- Average molar mass
- 217.63 g/mol
- Monoisotopic mass
- 216.9600419
Names & identifiers
- Preferred name
- 5-Chlorosaccharin
- IUPAC
- 5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
- English name
- 5-Chlorosaccharin
- Molecular formula
- C7H4ClNO3S
- Molecular weight
- 217.63
Names & synonyms
5-Chlorosaccharin29083-16-71,2-Benzisothiazol-3(2H)-one, 5-chloro-, 1,1-dioxide604U63F4WSDTXSID10183333RefChem:102401DTXCID201058245-chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide5-chloro-1,1-dioxo-1,2-benzothiazol-3-one5-Chloro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide5-Chloro-2,3-dihydro-1,2-benzothiazole-1,1,3-trioneUNII-604U63F4WS
Show more names
5-ChlorosacchariKinome_1417SCHEMBL3984666CHEMBL1967612EBA08316AKOS027470093DB-398462EN300-199542
Database identifiers
- CAS
29083-16-7- PubChem CID
- 64790
- DTXSID
DTXSID10183333- ChEMBL
CHEMBL1967612- UNII
- 604U63F4WS
- EC Number
- 988-519-7
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Density
- 1.679 · 1.679±0.06 g/cm3(Predicted)
- pka
- 0.8 · 0.80±0.30(Predicted)
- InChI
- InChI=1S/C7H4ClNO3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,(H,9,10)
- InChIKey
- WGKQCRDCROUYLI-UHFFFAOYSA-N
- SMILES
- S1(=O)(=O)C2=C(C=C(Cl)C=C2)C(=O)N1
- FDA UNII
- 604 U63F4WS · 604U63F4WS
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%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers17 total
上海策嵘生物科技有限公司[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
谱尼生物医药科技（上海）有限公司021-021-64851999-6515-6515 13817808647 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
上海珂臻医药科技有限公司021-021-021-31663258 13795219287 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
济南光尘医药科技有限公司
Related reactions
1 records
Compound notes
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