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81-07-2

Basic Information
CAS No.: 81-07-2
Name: 1,2-Benzisothiazol-3(2h)-one-1,1-dioxide
Molecular Structure:
Molecular Structure of 81-07-2 (1,2-Benzisothiazol-3(2h)-one-1,1-dioxide)
Formula: C7H5NO3S
Molecular Weight: 183.19
Synonyms: NSC 5349;Saccharimide;Saccharin acid;Saccharin insoluble;Saccharine;Saccharinol;Saccharinose;Saccharol;o-Benzoic acid sulfimide;o-Benzoic sulfimide;o-Benzosulfimide;o-Benzoylsulfimide;o-Sulfobenzimide;o-Sulfobenzoic acid imide;1,2-Benzisothiazolin-3-one,1,1-dioxide (8CI);1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole;1,1-Dioxo-1,2-benzisothiazol-3(2H)-one;2,3-Dihydro-1,2-benzisothiazol-3-one-1,1-dioxide;3-Benzisothiazolinone 1,1-dioxide;3-Hydroxybenzisothiazole-S,S-dioxide;550 Saccharine;Anhydro-o-sulfaminebenzoicacid;Benzoic sulfimide;Benzoic sulphinide;Benzosulfimide;Benzosulfinide;Garantose;Glucid;Gluside;
EINECS: 201-321-0
Density: 1.557 g/cm3
Melting Point: 226-229 °C(lit.)
Boiling Point: subl
Flash Point:
Solubility: water: 3.3 g/L (20 °C)
Appearance: white crystalline solid
Hazard Symbols: R40:Possible risks of irreversible effects.;
Risk Codes: 40-62-63-68
Safety: 24/25
Transport Information:
PSA: 71.62000
LogP: 1.52830
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Consensus Reports

IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , (World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210)(1987),p. 334. ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 22 , (World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210)(1980),p. 111. ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 22 , (World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210)(1980),p. 111. . EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory. Community Right-To-Know List.

Specification

The 1,2-Benzisothiazol-3(2h)-one-1,1-dioxide is an organic compound with the formula C7H5NO3S. The systematic name of this chemical is 1,2-benzothiazol-3(2H)-one 1,1-dioxide. With the CAS registry number 81-07-2, it is also named as 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one. The product's classification codes are Flavoring Agents; Food Additives; Mutation data; Pharmaceutic aid [flavor]; Reproductive Effect; Sweetening Agents; Tumor data. Besides, it is a white crystalline solid, which should be stored in a closed dark and dry place. This chemical is an apotrophic sweetener. It is mainly used in the production of pesticide intermediates and saccharin sodium.

Physical properties about 1,2-Benzisothiazol-3(2h)-one-1,1-dioxide are: (1)ACD/LogP: 0.91; (2)ACD/LogD (pH 5.5): -1.08; (3)ACD/LogD (pH 7.4): -1.09; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 62.83 Å2; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 41.91 cm3; (13)Molar Volume: 117.6 cm3; (14)Polarizability: 16.61×10-24cm3; (15)Surface Tension: 58.6 dyne/cm; (16)Density: 1.557 g/cm3.

Preparation: this chemical can be prepared by 3-(3-trifluoromethyl-phenoxy)-benzo[d]isothiazole 1,1-dioξde. This reaction will need reagent sodium phosφnate, catalyst Pd / C and solvent toluene, H2O. The reaction time is 420 min by heating. The yield is about 80%.



Uses of 1,2-Benzisothiazol-3(2h)-one-1,1-dioxide: it can be used to produce 2,3-dihydro-benzo[d]isothiazole 1,1-dioξde. It will need reagent Electrolysis.

When you are using this chemical, please be cautious about it as the following:
It is limited evidence of a carcinogenic effec and possible risk of irreversible effects.  Besides, this chemical may cause sensitisation by inhalation and may cause sensitisation by skin contact. When you are using it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ccccc1S(=O)(=O)N2
(2)InChI: InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
(3)InChIKey: CVHZOJJKTDOEJC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
(5)Std. InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 17gm/kg (17000mg/kg)   Experientia. Vol. 35, Pg. 1364, 1979.