benzothiazole 95-16-9

benzothiazole

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IUPAC name :

1,3-benzothiazole

InChI :

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey :

IOJUPLGTWVMSFF-UHFFFAOYAC

SMILES :

C1=CC=C2C(=C1)N=CS2

cas number :	95-16-9
(EINECS) number :	202-396-2
beilstein number :	0109468
fema number :	3256
coe number :	11594
jecfa number :	1040
fl. number :	15.016
molar refractivity :	40.57 ± 0.3 cm3
parachor :	288.4 ± 4.0 cm3
index of refraction :	1.689 ± 0.02
surface tension :	54.2 ± 3.0 dyne/cm
density :	1.272 ± 0.06 g/cm3
polarizability :	16.08 ± 0.5 10-24cm3
XlogP :	1.90
XlogP3 :	2.00
molecular weight :	135.1863000 (IUPAC)
formula :	C7 H5 N S
BioActivity Analysis :	73754
NMR Predictor :	Predict

export tariff code :

2934.20.0000

fda reg :

unspecified

Suppliers :

Benzothiazole
97%

Benzothiazole
≥96%

Benzothiazole
>96.0%(GC)

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

sulfury rubbery vegetable cooked nutty coffee meat

properties :

appearence :

yellow to brown clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.23600 to 1.24000 @ 25.00 °C.

pounds per gallon - calc. :

10.285 to 10.318

refractive index :

1.63700 to 1.64400 @ 20.00 °C.

melting point :

2.00 °C. @ 760.00 mm Hg

boiling point :

231.00 to 233.00 °C. @ 760.00 mm Hg

vapor pressure :

0.01400 mm/Hg @ 25.00 °C.

vapor density :

4.66 ( Air = 1 )

flash point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

2.01

safety :

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.

Oral Toxicity(LD50) :

Gavage-Mouse   [sex: M,F]  900.00  mg/kg
(Moran et al., 1980)

Oral-Rat   [sex: M,F]  380.00  mg/kg
(Birch, 1976a)

Gavage-Rat   [sex: M,F]  492.00  mg/kg
(Younger, 1964)

Gavage-Rat   [sex: M,F]  479.00  mg/kg
(Reddy & Mayhew, 1992)

Oral-Rat   [sex: M,F]  M:257 F:177  mg/kg
(Loeser, 1982a)

Dermal Toxicity(LD50) :

Skin-Rabbit 200.00 mg/kg
National Technical Information Service. Vol. OTS0534825

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

1.20 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.20 (μg/capita/day)

recommendation for benzothiazole usage levels up to :

not for fragrance use.

recommendation for benzothiazole usage levels up to :

3.0000 ppm in the flavor.

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

IUCLID :

view

NLM Hazardous Substances Data Bank :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

National Toxicology Program :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

1,3-benzothiazole

(EINECS) number :

202-396-2

RTECS :

DL0875000 for 95-16-9

chemidplus :

000095169

EPA Substance Registry Services :

95-16-9

dtp/nci :

8040

references :

1,3-benzothiazole

fl. number :

15.016

jecfa number :

1040

NIST Chemistry WebBook :

872962276

pubchem :

150270

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
	benzosulfonazole
1,3-	benzothiazole
1-	thia-3-azaindene
	vangard BT
soluble in :
	acetone
	alcohol
	carbon disulfide
	water, 4300 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
2-	acetyl-3-methyl pyrazine
	benzyl methyl sulfide
	diisopropyl sulfide
2,5-	dimethyl furan
2,5-	dimethyl pyrazine
2,6-	dimethyl pyrazine
2,4-	dimethyl thiazole
2,4-	dimethyl-3-oxazoline
	ethyl 3-(furfuryl thio) propionate
1-	furfuryl pyrrole
3-	mercapto-2-butanone
	methyl 2-methyl-3-furyl disulfide
2-	methyl 3-(methyl thio) furan 10% in triacetin
	methyl 3-(methyl thio) propionate
	methyl furfuryl disulfide
2-	methyl thio-3,5 or 6-methyl pyrazine
2-(	methyl thio) acetaldehyde
3-	methyl-2-butane thiol
2-	methyl-3-tetrahydrofuran thiol
	nutty thiazole
	potato butanone
2-	pyridinyl methane thiol
	sulfurol
	sulfuryl acetate
1-(2-	thienyl) butanone
2,4,5-	trimethyl oxazole
	tropical thiazole
(odor and/or flavor) used in :
	caramel
	chocolate cocoa
	coffee
	garlic
	meat
	onion
	potato
	tomato
natural occurrence in :
	asparagus
data page	cassie absolute @ trace%
	cocoa
	mango
data page	mangrove bark red oil cuba @ 0.10%
data page	persea americana mill. fruit oil cuba @ trace%
data page	star fruit oil cuba @ trace%
data page	thyme oil spain @ trace%
data page	ulva rigida oil greece @ 2.90%
	whiskey malt whiskey

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