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benzothiazole

Chemical Structure

General Material Information

Preferred name benzothiazole
Trivial Name Benzothiazole
Short Description 1-thia-3-azaindene
Formula C7 H5 N S
CAS Number 95-16-9
Deleted CAS Number 128366-28-9
FEMA Number 3256
Flavis Number 15.016
ECHA Number 202-396-2
FDA UNII G5BW2593EP
Nikkaji Number J40.177C
Beilstein Number 0109468
MDL MFCD00005775
COE Number 11594
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1040 benzothiazole
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 95-16-9 ; BENZOTHIAZOLE
Synonyms
  • benzo thiazole
  • benzo[d]thiazole
  • benzosulfonazole
  • 1,3-benzothiazol
  • 1,3-benzothiazole
  • 1-thia-3-azaindene
  • vangard BT
  • 1,3-benzothiazole
  • 1-Thia-3-azaindene
  • NSC 8040

US / EU / FDA / JECFA / FEMA / Scholar / Patents

Google Scholar Start search
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Perfumer & Flavorists Start search
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Literature & References

1,3-benzothiazole
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:95-16-9
Pubchem (cid):7222
Pubchem (sid):134971594
Flavornet:95-16-9
Pherobase:View
Publications by PubMed
Chrysin-benzothiazole conjugates as antioxidant and anticancer agents.
New synthesis and biological evaluation of benzothiazole derivates as antifungal agents.
Benzotriazoles and benzothiazoles in human urine from several countries: a perspective on occurrence, biotransformation, and human exposure.
Development and application of an LC-MS method to determine possible migration of mercaptobenzothiazole, benzothiazole and related vulcanization residues from rubber used in contact with food and drink.
Microbiological and physicochemical analysis of pumpkin juice fermentation by the basidiomycetous fungus Ganoderma lucidum.
Analysis of benzothiazole in Italian wines using headspace solid-phase microextraction and gas chromatography-mass spectrometry.
Discovery of benzothiazole derivatives as efficacious and enterocyte-specific MTP inhibitors.
Effects of benzothiazole on the xenobiotic metabolizing enzymes and metabolism of acetaminophen.
Thioflavin T effect in diabetic Wistar rats: reporting the antihyperglycemic property of an amyloid probing dye.
Riluzole as a neuroprotective drug for spinal cord injury: from bench to bedside.
Elucidation of key aroma compounds in traditional dry fermented sausages using different extraction techniques.
Access to a new class of biologically active quinoline based 1,2,4-triazoles.
Riluzole for acute traumatic spinal cord injury: a promising neuroprotective treatment strategy.
Determination of sulfur and nitrogen compounds during the processing of dry fermented sausages and their relation to amino acid generation.
Removal of the 2-mercaptobenotiazole from model wastewater by ozonation.
Discovery of the highly potent fluoroquinolone-based benzothiazolyl-4-thiazolidinone hybrids as antibacterials.
Safety, tolerability, and pharmacokinetics of KNS-760704 (dexpramipexole) in healthy adult subjects.
Evolution of Volatile Sulfur Compounds during Wine Fermentation.
Identification of volatile markers in potato brown rot and ring rot by combined GC-MS and PTR-MS techniques: study on in vitro and in vivo samples.
Chemical analysis and genotoxicological safety assessment of paper and paperboard used for food packaging.
Isolation and characterization of new p-Terphenyls with antifungal, antibacterial, and antioxidant activities from halophilic actinomycete Nocardiopsis gilva YIM 90087.
Multivariate analysis of volatile compounds detected by headspace solid-phase microextraction/gas chromatography: A tool for sensory classification of cork stoppers.
Variation of some fermentative sulfur compounds in Italian "millesime" classic sparkling wines during aging and storage on lees.
Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.
Apoptosis induced by 2-acetyl-3-(6-methoxybenzothiazo)-2-yl-amino-acrylonitrile in human leukemia cells involves ROS-mitochondrial mediated death signaling and activation of p38 MAPK.
Aging effects and grape variety dependence on the content of sulfur volatiles in wine.
Design, synthesis, and fungicidal activities of new strobilurin derivatives.
Effects of coffee components on the response of GABA(A) receptors expressed in Xenopus oocytes.
Volatile components of the cyanobacterium Oscillatoria perornata (Skuja).

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
UM BBD:Search
HMDB (The Human Metabolome Database):HMDB32930
FooDB:FDB010915
YMDB (Yeast Metabolome Database):YMDB01432
Export Tariff Code:2934.20.8000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 135.18884277344
Specific gravity @ 20 °C
Pounds per Gallon 10.38 to 10.422
Refractive Index 1.639 to 1.645 @ 20 °C
Boiling Point 231 to 233°C @ 760 mm Hg
Vapor Pressure 0.014 mmHg @ 25 °C
Vapor Density 4.66
Flash Point TCC Value 110 °C TCC
logP (o/w) 2.01
Solubility
acetone Yes
alcohol Yes
carbon disulfide Yes
water, 4300 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, rubbery, vegetable, cooked, nutty, coffee, meaty, brown
General comment At 0.10 % in propylene glycol. sulfury rubbery vegetable cooked nutty coffee meat
Mosciano, Gerard P&F 19, No. 3, 51, (1994) Sulfureous, rubbery, vegetative, cooked, brown, nutty, coffee-like and meaty
Flavor Type: Meaty
meaty, vegetable, brown, cooked, beefy, coffee
Mosciano, Gerard P&F 19, No. 3, 51, (1994) At 3.00 ppm. Meaty, vegetative, brown, cooked, beefy and coffee-like

Occurrences

Potential Uses

Applications
Flavoring purposes Caramel, Chocolate cocoa, Coffee, Garlic, Meat, Onion, Potato, Tomato
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 02 - Risk of explosion by shock, friction, fire or other sources of ignition.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 23 - Toxic by inhalation.
R 26 - Very toxic by inhalation.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
gavage-mouse LD50 [sex: M,F] 900 mg/kg
(Moran et al., 1980)

oral-rat LD50 [sex: M,F] 380 mg/kg
(Birch, 1976a)

gavage-rat LD50 [sex: M,F] 492 mg/kg
(Younger, 1964)

gavage-rat LD50 [sex: M,F] 479 mg/kg
(Reddy & Mayhew, 1992)

oral-rat LD50 [sex: M,F] M:257 F:177 mg/kg
(Loeser, 1982a)

intravenous-cat LDLo 100 mg/kg
VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.

intraperitoneal-mouse LD50 100 mg/kg
National Technical Information Service. Vol. AD277-689

intravenous-mouse LD50 95 mg/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.

oral-mouse LD50 900 mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

unreported-mouse LD50 310 mg/kg
Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 9(12), Pg. 11, 1975.

oral-rat LD50 380 mg/kg
LIVER: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI BEHAVIORAL: FOOD INTAKE (ANIMAL)
National Technical Information Service. Vol. OTS0534825

intraperitoneal-rat LDLo 1000 mg/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.

intravenous-rat LDLo 200 mg/kg
BEHAVIORAL: IRRITABILITY VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.

Dermal Toxicity:
skin-rabbit LDLo 200 mg/kg
LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI BEHAVIORAL: FOOD INTAKE (ANIMAL) LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0534825

Inhalation Toxicity:
inhalation-rat LC > 1400 mg/m3/6H
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-0987S

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.20 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.20 (μg/capita/day)
Structure Class: III
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -0.50000
beverages(nonalcoholic): -0.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.50000
hard candy: -0.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.50000
milk products: -0.50000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.50000
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 21: Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30. (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 76, (FGE.76)[1] - Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29, miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30
View page or View pdf

Scientific Opinion on the safety and efficacy of thiazoles, thiophene, thiazoline and thienyl derivatives (chemical group 29): 3-acetyl-2,5-dimethylthiophene when used as a flavouring for all animal species
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 4 (FGE.21Rev4): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 76, Revision 1 (FGE.76Rev1): Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 and miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21Rev3
View page or View pdf

Safety and efficacy of thiazoles, thiophene and thiazoline belonging to chemical group 29 when used as flavourings for all animal species
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):95-16-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7222
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
1,3-benzothiazole
Chemidplus:0000095169
RTECS:DL0875000 for cas# 95-16-9