(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
Basic information
- CAS
52188-12-2- Standard SMILES
N#CCN1C(=O)c2ccccc2S1(=O)=O- InChIKey
XOOUGZKBOROESV-UHFFFAOYSA-N- Molecular formula
- C9H6N2O3S
- Average molar mass
- 222.22 g/mol
- Monoisotopic mass
- 222.00991323
Names & identifiers
- Preferred name
- (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
- IUPAC
- 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile
- English name
- (1,1,3-Trioxo-1,3-dihydro-1lambda6-benzo[d]isothiazol-2-yl)-acetonitrile
- Molecular formula
- C9H6N2O3S
- Molecular weight
- 222.22
Names & synonyms
52188-12-2(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile2-(1,1-Dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetonitrileMFCD00117404(1,1,3-trioxo-1,3-dihydro-1LAMBDA6-benzo[D]isothiazol-2-yl)-acetonitrileCHEMBL31255591,1-dioxide-3-oxo-1,2-Benzisothiazole-2(3H)-acetonitrile(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetonitrile(1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetonitrile2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)acetonitrileNSC45113
Show more names
2-Cyanomethyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide1,2-Benzisothiazole-2(3H)-acetonitrile, 3-oxo-, 1,1-dioxide2-(1,1,3-TRIOXO-2,3-DIHYDRO-1H-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)ACETONITRILE
N-cyanomethylsaccharinN-(Cyanomethyl)saccharinMaybridge1_001405Cambridge id 5230983Oprea1_044316Oprea1_752022SCHEMBL9830407HMS545H19
Database identifiers
- CAS
52188-12-2- PubChem CID
- 239728
- DTXSID
DTXSID50286377- ChEMBL
CHEMBL3125559- EC Number
- 155-653-5
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Melting point
- 142 °C · 142 °C
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, P317, 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%)
Related reactions
1 records
Compound notes
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