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Saccharin sodium structure
Saccharin sodium structure

Saccharin sodium

Iupac Name:sodium;1,1-dioxo-1,2-benzothiazol-3-one
CAS No.:128-44-9
Molecular Weight:206.171
Introduction: Saccharin sodium is a type of artificial or nonnutritive sweetener. It is 200 to 700 times sweeter than sucrose but has a bitter aftertaste. Saccharin and its salts do not occur naturally. Saccharin sodium is used in the production of various foods and pharmaceutical products including soft drinks, candy, biscuits, jams, chewing gum, tinned fruit, medicine and toothpaste.
1. Names and Identifiers
1.1 Name
Saccharin sodium
1.2 Synonyms

1,2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt 204-886-1 2-Sodio-1,2-benzisothiazol-3(2H)-one 1,1-dioxide kristallose madhurin o-Benzoic acid sulfimide sodium o-sulfonbenzoicacidimidesodiumsalt Sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one

1.3 CAS No.
128-44-9
1.4 CID
656582
1.5 EINECS(EC#)
204-886-1
1.6 Molecular Formula
C7H4NNaO3S (isomer)
1.7 Inchi
InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
1.8 InChkey
WINXNKPZLFISPD-UHFFFAOYSA-M
1.9 Canonical Smiles
C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]
1.10 Isomers Smiles
C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]
2. Properties
3.1 Melting Point
>300℃
3.2 Boiling Point
438.9 °C at 760 mmHg
3.3 Vapour
1.77E-08mmHg at 25°C
3.4 Flash Point
219.3 °C
3.5 Appearance
White crystalline powder
3.6 Chemical Properties
Saccharin is a crystalline solid with a sweet taste (500 times sweeter than sugar). It is commercially available in three forms : acid saccharin , sodium saccharin , and calcium saccharin . These forms have been variously determined to be 200-800 times sweeter than sucrose , depending on the saccharin concentration. Saccharine sodium salt has no odor, but has an intensly sweet taste. Aqueous solution is neutral or alkaline to litmus, but not alkaline to phenolphthalein. Effloresces in dry air.
3.7 Color/Form
Monoclinic crystals
WHITE CRYSTALS OR WHITE CRYSTALLINE POWDER.
3.8 Odor
odourless or with a faint, aromatic odour
3.9 Spectral Properties
MAX ABSORPTION (0.1 N NAOH): BROAD PEAK @ 267.3 NM (E= 1570)
SADTLER REF NUMBER: 322 (IR, PRISM); 110 (IR, GRATING)
IR: 5038 (Coblentz Society Spectral Collection)
UV: 15734 (Sadtler Research Laboratories Spectral Collection)
NMR: 6667 (Sadtler Research Laboratories Spectral Collection)
MASS: 4335 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
3.10 Stability
Stable. Incompatible with strong oxidizing agents.
3.11 StorageTemp
0-6°C
3.12 Water Solubility
>=10 g/100 mL at 20 °C in water
3. Use and Manufacturing
4.1 Fire Hazard
Flash point data are not available for Saccharin sodium , but Saccharin sodium is probably combustible.
4.2 General Description
Odorless white crystals or crystalline powder. Aqueous solution is neutral or alkaline to litmus, but not alkaline to phenolphthalein. Effloresces in dry air. Intensely sweet taste.
4.3 Potential Exposure
The information provided has to do,primarily, with the manufacturing of saccharin. Saccharinhas been used as a nonnutritive sweetening agent. At onepoint the United States consumption pattern for all formsof saccharin has been estimated as 45% in soft drinks; 18%in tabletop sweeteners; 14% in fruits, juices, sweets, chew-ing gum, and jellies; 10% in cosmetics and oral hygieneproducts; 7% in drugs, such as coating on pills; 2% intobacco; 2% in electroplating; and 2% for miscellaneoususes. Human exposure to saccharin occurs primarilythrough ingestion because of its use in many dietic foodsand drinks and some personal hygiene products, includingtoothpastes and mouthwashes. The general public isexposed to saccharin, especially by persons required toreduce sugar intake.
4.4 Safety Profile
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. Moderately toxic by ingestion and intraperitoneal routes. A promoter. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and NOx.
4.5 Shipping
UN3077 Environmentally hazardous substances,solid, n.o.s., Hazard class: 9; Labels: 9-Miscellaneous haz-ardous material, Technical Name Required.
4.6 Usage
Sodium saccharin is the salt most frequently used in formulating soluble forms of this sweetening agent. It can be used in toothpaste, mouthwash, diet soft drinks, syrups, baked goods, ice cream, and other sweet foods and drinks. While it is certainly most famously used in food products, sodium saccharin is also used in the chemical and agricultural industries as an aid in the production of herbicides and pesticides. It is also used as part of a solution used to coat metals, such as gold and nickel.Major application of Sodium saccharine is the food industry as an additive in different products. It is used as a low calorie sweetener and stabilizer in a variety of food and drinks. In bakeries it is used to sweeten baked goods, breads, cookies and muffins. Due to its rapidly dissolving nature in water, it is used as an artificial sweetener in carbonated beverages and sodas.
4. Safety and Handling
5.1 Safety Statements
S24/25
5.2 Cleanup Methods
PRECAUTIONS FOR "CARCINOGENS": A high-efficiency particulate arrestor (HEPA) or charcoal filters can be used to minimize amt of carcinogen in exhausted air ventilated safety cabinets, lab hoods, glove boxes or animal rooms ... Filter housing that is designed so that used filters can be transferred into plastic bag without contaminating maintenance staff is avail commercially. Filters should be placed in plastic bags immediately after removal ... The plastic bag should be sealed immediately ... The sealed bag should be labelled properly ... Waste liquids ... should be placed or collected in proper containers for disposal. The lid should be secured & the bottles properly labelled. Once filled, bottles should be placed in plastic bag, so that outer surface ... is not contaminated ... The plastic bag should also be sealed & labelled. ... Broken glassware ... should be decontaminated by solvent extraction, by chemical destruction, or in specially designed incinerators. /Chemical Carcinogens/
5.3 DisposalMethods
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U202, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
A potential candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids.
PRECAUTIONS FOR "CARCINOGENS": There is no universal method of disposal that has been proved satisfactory for all carcinogenic compounds & specific methods of chem destruction ... published have not been tested on all kinds of carcinogen-containing waste. ... summary of avail methods & recommendations ... /given/ must be treated as guide only. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Incineration may be only feasible method for disposal of contaminated laboratory waste from biological expt. However, not all incinerators are suitable for this purpose. The most efficient type ... is probably the gas-fired type, in which a first-stage combustion with a less than stoichiometric air:fuel ratio is followed by a second stage with excess air. Some ... are designed to accept ... aqueous & organic-solvent solutions, otherwise it is necessary ... to absorb soln onto suitable combustible material, such as sawdust. Alternatively, chem destruction may be used, esp when small quantities ... are to be destroyed in laboratory. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": HEPA (high-efficiency particulate arrestor) filters ... can be disposed of by incineration. For spent charcoal filters, the adsorbed material can be stripped off at high temp & carcinogenic wastes generated by this treatment conducted to & burned in an incinerator. ... LIQUID WASTE: ... Disposal should be carried out by incineration at temp that ... ensure complete combustion. SOLID WASTE: Carcasses of lab animals, cage litter & misc solid wastes ... should be disposed of by incineration at temp high enough to ensure destruction of chem carcinogens or their metabolites. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Small quantities of ... some carcinogens can be destroyed using chem reactions ... but no general rules can be given. ... As a general technique ... treatment with sodium dichromate in strong sulfuric acid can be used. The time necessary for destruction ... is seldom known ... but 1-2 days is generally considered sufficient when freshly prepd reagent is used. ... Carcinogens that are easily oxidizable can be destroyed with milder oxidative agents, such as saturated soln of potassium permanganate in acetone, which appears to be a suitable agent for destruction of hydrazines or of compounds containing isolated carbon-carbon double bonds. Concn or 50% aqueous sodium hypochlorite can also be used as an oxidizing agent. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Carcinogens that are alkylating, arylating or acylating agents per se can be destroyed by reaction with appropriate nucleophiles, such as water, hydroxyl ions, ammonia, thiols & thiosulfate. The reactivity of various alkylating agents varies greatly ... & is also influenced by sol of agent in the reaction medium. To facilitate the complete reaction, it is suggested that the agents be dissolved in ethanol or similar solvents. ... No method should be applied ... until it has been thoroughly tested for its effectiveness & safety on material to be inactivated. For example, in case of destruction of alkylating agents, it is possible to detect residual compounds by reaction with 4(4-nitrobenzyl)-pyridine. /Chemical Carcinogens/
5.4 Formulations/Preparations
WHILE ACID FORM OF SACCHARIN IS WELL-RECOGNIZED ARTICLE OF COMMERCE, SALTS ARE PRODUCTS ACTUALLY USED IN FORMULATION OF FOODS & BEVERAGES. ... CALCIUM ... AMMONIUM & OTHER SALTS HAVE BEEN PREPD & USED TO LIMITED EXTENT. ... CALCIUM ... MUST MEET USP SPECIFICATIONS IN TERMS OF PHYSICAL PROPERTIES & IMPURITIES.
Grades: Commercial; CP /Chemically pure: A grade designation signifying a minimum of impurities, but not 100% pure/; USP /United States Pharmacopeia/; FCC /Food Chemicals Codex/.
Assugrin vollsuss (also contains sodium cyclamate).
Available in the USA as saccharin insoluble powder FCC (Food Chemicals Codex): 98-101% active ingredient on an anhydrous basis, a maximum of 100 mg/kg toluenesulphonamides, 30 mg/kg selenium, 10 mg/kg heavy metals (as lead) & 3 mg/kg arsenic ... available in the USA as a USP grade containing 98-101% active ingredient on an anhydrous basis.
5.5 Incompatibilities
Saccharin sodium does not undergo Maillard browning.
5.6 Octanol/Water Partition Coefficient
log Kow= 0.91.
5.7 Other Preventative Measures
PRECAUTIONS FOR "CARCINOGENS": Smoking, drinking, eating, storage of food or of food & beverage containers or utensils, & the application of cosmetics should be prohibited in any laboratory. All personnel should remove gloves, if worn, after completion of procedures in which carcinogens have been used. They should ... wash ... hands, preferably using dispensers of liq detergent, & rinse ... thoroughly. Consideration should be given to appropriate methods for cleaning the skin, depending on nature of the contaminant. No standard procedure can be recommended, but the use of organic solvents should be avoided. Safety pipettes should be used for all pipetting. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": In animal laboratory, personnel should remove their outdoor clothes & wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. ... clothing should be changed daily but ... discarded immediately if obvious contamination occurs ... /also,/ workers should shower immediately. In chemical laboratory, gloves & gowns should always be worn ... however, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. If gowns are of distinctive color, this is a reminder that they should not be worn outside of lab. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Operations connected with synth & purification ... should be carried out under well-ventilated hood. Analytical procedures ... should be carried out with care & vapors evolved during ... procedures should be removed. ... Expert advice should be obtained before existing fume cupboards are used ... & when new fume cupboards are installed. It is desirable that there be means for decreasing the rate of air extraction, so that carcinogenic powders can be handled without ... powder being blown around the hood. Glove boxes should be kept under negative air pressure. Air changes should be adequate, so that concn of vapors of volatile carcinogens will not occur. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Vertical laminar-flow biological safety cabinets may be used for containment of in vitro procedures ... provided that the exhaust air flow is sufficient to provide an inward air flow at the face opening of the cabinet, & contaminated air plenums that are under positive pressure are leak-tight. Horizontal laminar-flow hoods or safety cabinets, where filtered air is blown across the working area towards the operator, should never be used ... Each cabinet or fume cupboard to be used ... should be tested before work is begun (eg, with fume bomb) & label fixed to it, giving date of test & avg air-flow measured. This test should be repeated periodically & after any structural changes. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Principles that apply to chem or biochem lab also apply to microbiological & cell-culture labs ... Special consideration should be given to route of admin. ... Safest method of administering volatile carcinogen is by injection of a soln. Admin by topical application, gavage, or intratracheal instillation should be performed under hood. If chem will be exhaled, animals should be kept under hood during this period. Inhalation exposure requires special equipment. ... unless specifically required, routes of admin other than in the diet should be used. Mixing of carcinogen in diet should be carried out in sealed mixers under fume hood, from which the exhaust is fitted with an efficient particulate filter. Techniques for cleaning mixer & hood should be devised before expt begun. When mixing diets, special protective clothing &, possibly, respirators may be required. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": When ... admin in diet or applied to skin, animals should be kept in cages with solid bottoms & sides & fitted with a filter top. When volatile carcinogens are given, filter tops should not be used. Cages which have been used to house animals that received carcinogens should be decontaminated. Cage-cleaning facilities should be installed in area in which carcinogens are being used, to avoid moving of ... contaminated /cages/. It is difficult to ensure that cages are decontaminated, & monitoring methods are necessary. Situations may exist in which the use of disposable cages should be recommended, depending on type & amt of carcinogen & efficiency with which it can be removed. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": To eliminate risk that ... contamination in lab could build up during conduct of expt, periodic checks should be carried out on lab atmospheres, surfaces, such as walls, floors & benches, & ... interior of fume hoods & airducts. As well as regular monitoring, check must be carried out after cleaning-up of spillage. Sensitive methods are required when testing lab atmospheres. ... Methods ... should ... where possible, be simple & sensitive. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Rooms in which obvious contamination has occurred, such as spillage, should be decontaminated by lab personnel engaged in expt. Design of expt should ... avoid contamination of permanent equipment. ... Procedures should ensure that maintenance workers are not exposed to carcinogens. ... Particular care should be taken to avoid contamination of drains or ventilation ducts. In cleaning labs, procedures should be used which do not produce aerosols or dispersal of dust, ie, wet mop or vacuum cleaner equipped with high-efficiency particulate filter on exhaust, which are avail commercially, should be used. Sweeping, brushing & use of dry dusters or mops should be prohibited. Grossly contaminated cleaning materials should not be re-used ... If gowns or towels are contaminated, they should not be sent to laundry, but ... decontaminated or burnt, to avoid any hazard to laundry personnel. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Doors leading into areas where carcinogens are used ... should be marked distinctively with appropriate labels. Access ... limited to persons involved in expt. ... A prominently displayed notice should give the name of the Scientific Investigator or other person who can advise in an emergency & who can inform others (such as firemen) on the handling of carcinogenic substances. /Chemical Carcinogens/
5.8 Report

IARC Cancer Review: Group 2B IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 334.(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) ; Animal Sufficient Evidence IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 22 ,1980,p. 111.(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) . EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

5.9 Safety

Safety Statements: 24/25
S24/25: Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: DE4550000
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. Moderately toxic by ingestion and intraperitoneal routes. A promoter. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and NOx.

5.10 Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage: Store in a cool, dry place. Store in a tightly closed container.

5.11 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6gm/kg (6000mg/kg) ? United States Patent Document. Vol. #4869913,
mouse LD50 oral 17500mg/kg (17500mg/kg) ? Food and Cosmetics Toxicology. Vol. 6, Pg. 313, 1968.
mouse LDLo subcutaneous 7gm/kg (7000mg/kg) ? Yakkyoku. Pharmacy. Vol. 32, Pg. 1367, 1981.
rabbit LDLo oral 4gm/kg (4000mg/kg) ? Yakkyoku. Pharmacy. Vol. 32, Pg. 1367, 1981.
rat LD50 intraperitoneal 7100mg/kg (7100mg/kg) ? Food and Cosmetics Toxicology. Vol. 6, Pg. 313, 1968.
rat LD50 oral 14200mg/kg (14200mg/kg) ? Food and Cosmetics Toxicology. Vol. 6, Pg. 313, 1968.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:206.171g/mol
  • Molecular Formula:C7H4NNaO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:204.98095845
  • Monoisotopic Mass:204.98095845
  • Complexity:308
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:60.6
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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