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
(EINECS) number :202-396-2
cas number :95-16-9
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
molecular weight : 135.1863000
formula :C7 H5 N S
BioActivity Analysis :73754
 
 
export tariff code :2934.20.0000
fda reg :unspecified
 

Suppliers :
Sigma-Aldrich-SAFC :Benzothiazole
 ≥96%
 
 

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 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.23800 @ 25.00 °C.
refractive index :1.64200 @ 20.00 °C.
melting point : 2.00 °C. @ 760.00 mm Hg
boiling point : 231.00 °C. @ 34.00 mm Hg
boiling point : 223.00 - 225.00 °C. @ 760.00 mm Hg
logp : 2.01

safety :
most important hazard(s) : Xn - Harmful.
  
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    
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.20 (μg/capita/day)
  
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
  
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 links :
(EINECS) number :202-396-2
rtecs :DL0875000 for 95-16-9
chemidplus :000095169
epa-srs :95-16-9
dtp/nci :8040
  
EPI System :Click here

other :
 

references :
jecfa number :1040
fl. number :15.016
pubchem :150270
NIST Chemistry WebBook :872962276
  
synonyms :
 benzosulfonazole
 benzothiazole
1-thia-3-azaindene
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 pagecassie absolute @ trace%
cocoa
mango
data pagemangrove bark red oil cuba @ 0.10%
data pagepersea americana mill. fruit oil cuba @ trace%
data pagestar fruit oil cuba @ trace%
data pagethyme oil spain @ trace%
data pageulva rigida oil greece @ 2.90%
whiskey malt whiskey



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