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81-07-2 molecular structure
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2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

ChemBase ID: 30008
Molecular Formular: C7H5NO3S
Molecular Mass: 183.1845
Monoisotopic Mass: 182.99901403
SMILES and InChIs

SMILES:
S1(=O)(=O)NC(=O)c2c1cccc2
Canonical SMILES:
O=C1NS(=O)(=O)c2c1cccc2
InChI:
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKey:
CVHZOJJKTDOEJC-UHFFFAOYSA-N

Cite this record

CBID:30008 http://www.chembase.cn/molecule-30008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione
2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione
IUPAC Traditional name
saccharine
Synonyms
1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]-isothiazol-3-one
benzo[d]isothiazol-3(2H)-one 1,1-dioxide
Benzoic sulfimide
Ortho sulphobenzamide
Saccharin
1,2-Benzisothiazol-3(2H)-one 1,1-Dioxide
1,2-Dihydro-2-ketobenzisosulfonazole
o-Benzosulfimide
Benzosulfimide
Garantose
Glucid
Gluside
NSC 5349
Saccharimide
1,2-Benzothiazol-3(2H)-one 1,1-dioxide
o-Benzoic sulfimide
o-Benzoic sulfimide
o-Sulfobenzimide
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide
2-Sulfobenzoic acid imide
SACCHARIN
Saccharin
Mettler-Toledo® Calibration substance ME 51143091, Saccharin
2,3-二羟基-1,2-苯并异噻唑基-3-酮-1,1-二氧化物
2-磺基苯甲酸亚胺
邻磺酰苯酰亚胺
糖精
邻苯甲硫酰亚胺
糖精
Mettler-Toledo® 校准物质 ME 51143091,糖精
CAS Number
81-07-2
EC Number
201-321-0
MDL Number
MFCD00005866
Beilstein Number
6888
Merck Index
148311
PubChem SID
24846892
24847625
160993315
24854444
PubChem CID
5143
CHEBI ID
32111
CHEMBL
310671
Chemspider ID
4959
KEGG ID
D01085
Unique Ingredient Identifier
FST467XS7D
Wikipedia Title
Saccharin

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9444175  H Acceptors
H Donor LogD (pH = 5.5) -0.49319345 
LogD (pH = 7.4) -0.49411914  Log P 0.44881353 
Molar Refractivity 42.3943 cm3 Polarizability 16.667791 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 g per 290 mL in water expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
White crystalline solid expand Show data source
Melting Point
224-227°C expand Show data source
226-229 °C(lit.) expand Show data source
227-229 °C expand Show data source
227-230°C expand Show data source
228.8-229.7 °C expand Show data source
228-230°C (dec.) expand Show data source
Boiling Point
sublimes expand Show data source
Density
0.828 expand Show data source
0.828 g/cm3 expand Show data source
0.828 g/ml expand Show data source
Vapor Pressure
9.11 x 10-7 mm Hg at 25 °C. expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DE4200000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:22-51/53 expand Show data source
Safety Statements
S:61-36/37/39 expand Show data source
EU Classification
M7 expand Show data source
EU Hazard Identification Number
13 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥98% expand Show data source
≥99% expand Show data source
≥99.0% (T) expand Show data source
95+% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Quality
traceable to primary standards (LGC) expand Show data source
Empirical Formula (Hill Notation)
C7H5NO3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02152038 external link
Crystalline Inhibitor of the phosphotransferase and phosphohydrolase activities of glucose-6-phosphatase.
Sigma Aldrich - 240931 external link
Biochem/physiol Actions
A sweet tastant for mammals. A glycerol taste receptor binding site specific for glucose has been proposed in drosophila.
First generation synthetic sugar alternative that has been studied for its carcinogenic potential.
Packaging
1 g in glass bottle
50 g in poly bottle
Sigma Aldrich - 41131 external link
Application
For the calibration of METTLER TOLEDO® melting point instruments.
Biochem/physiol Actions
A sweet tastant for mammals. A glycerol taste receptor binding site specific for glucose has been proposed in drosophila.
Legal Information
Mettler-Toledo is a registered trademark of Mettler-Toledo, Inc.
Sigma Aldrich - 12475 external link
Biochem/physiol Actions
A sweet tastant for mammals. A glycerol taste receptor binding site specific for glucose has been proposed in drosophila.
Sigma Aldrich - 109185 external link
Biochem/physiol Actions
A sweet tastant for mammals. A glycerol taste receptor binding site specific for glucose has been proposed in drosophila.
Packaging
250, 500 g in poly bottle
Toronto Research Chemicals - S080800 external link
It is a non-nutritive sweetener; pharmaceutic aid (flavor). Saccharin was formerly listed as reasonably anticipated to be a human carcinogen; delisted because the cancer data are not sufficient to meet the current criteria for this listing.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biochim. Biophys. Acta, 341: 291, (1974).
  • • Taylor, J.D., et al.: Food Cosmet. Toxicol., 6, 313 (1968)
  • • Arnold, D.L., et al.: Fundam. Appl. Toxicol., 4, 674 (1968)
  • • Aromatics, Heterocycles, Pharmaceuticals, Intermediates & Fine Chemicals, Sulfur & Selenium Compounds
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PATENTS

PATENTS

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INTERNET

INTERNET

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