Basic information
- CAS
22952-24-5- Standard SMILES
O=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21- InChIKey
HZZFBUZSKAVIOV-UHFFFAOYSA-N- Molecular formula
- C7H4N2O5S
- Average molar mass
- 228.18 g/mol
- Monoisotopic mass
- 227.98409241
Names & identifiers
- Preferred name
- 6-Nitrosaccharin
- IUPAC
- 6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
- English name
- 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide
- Molecular formula
- C7H4N2O5S
- Molecular weight
- 228.18
Names & synonyms
22952-24-56-Nitrosaccharin8E9B47A8XW1,2-Benzisothiazolin-3-one, 6-nitro-, 1,1-dioxideNSC-358278RefChem:1050986-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide1,2-Benzisothiazol-3(2H)-one, 6-nitro-, 1,1-dioxide6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide6-nitro-1,1-dioxo-1,2-benzothiazol-3-oneMFCD00110677C7H4N2O5S
Show more names
Nitrosaccharin6-Nitrobenzo[d]isothiazol-3(2H)6-Nitro-1,2-benzisothiazol-3-one 1,1-Dioxide6-Nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide1,2-Benzisothiazol-3(2H)-One,6-Nitro,1,1-Dioxide6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide USP/EP/BP
CHEMBL3233386GS-3458O11617SR-010005317286-NITROBENZO(D)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE6-nitro-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione6-Nitro-2,3-dihydro-1H-1.lambda.-6-benzo[d]isothiazole-1,1,3-trione6-Nitro-1,2-benzisothiazolin-3-one-1,1-dioxide
Database identifiers
- CAS
22952-24-5- PubChem CID
- 100187
- DTXSID
DTXSID30177496- ChEMBL
CHEMBL3233386- UNII
- 8E9B47A8XW
- EC Number
- 853-566-3
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 205 · 205-207 °C
- Density
- 1.762 · 1.762±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 0 · 0+-.0.30(Predicted)
- color
- Off-white
- CAS DataBase Reference
- 22952 · 22952-24-5(CAS DataBase Reference)
- FDA UNII
- 8 E9B47A8XW · 8E9B47A8XW
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 2934208090 · 2934208090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2934208090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers52 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Related reactions
2 records
Compound notes
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