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Benzothiazole

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Name

Benzothiazole

EINECS 202-396-2
CAS No. 95-16-9 Density 1.272 g/cm3
PSA 41.13000 LogP 2.29630
Solubility slightly soluble in water Melting Point 2 °C(lit.)
Formula C7H5NS Boiling Point 227 °C at 760 mmHg
Molecular Weight 135.189 Flash Point 96.6 °C
Transport Information UN 2810 6.1/PG 3 Appearance yellow liquid with an unpleasant odour
Safety 23-26-36/37 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 95-16-9 (Benzothiazole) Hazard Symbols HarmfulXn
Synonyms

1-Thia-3-azaindene;Benzo[d]thiazole;Benzosulfonazole;NSC 8040;Vangard BT;1,3-Benzothiazole;

Article Data 228

Benzothiazole Consensus Reports

Reported in EPA TSCA Inventory.

Benzothiazole Specification

The Benzothiazole, with the CAS registry number 95-16-9, is also known as Benzo[d]thiazole. It belongs to the product categories of Pharmaceutical Intermediates; Benzothiazole; Sulphur Derivatives; Organics; Organoborons; A-B; Alphabetical Listings; Flavors and Fragrances; Building Blocks; Heterocyclic Building Blocks; Thiazoles; Aromatics; Heterocycles; Sulfur & Selenium Compounds. Its EINECS number is 202-396-2. This chemical's molecular formula is C7H5NS and molecular weight is 135.19. What's more, its systematic name is 1,3-benzothiazole. Its classification code is Skin / Eye Irritant. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and fire. It should be ensured that the workshop is well ventilated. It is commonly used for photographic materials, and is also used for organic synthesis and study of plant resources in agriculture.

Physical properties of Benzothiazole are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.83; (6)ACD/BCF (pH 7.4): 19.84; (7)ACD/KOC (pH 5.5): 295.16; (8)ACD/KOC (pH 7.4): 295.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 40.57 cm3; (15)Molar Volume: 106.2 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.272 g/cm3; (19)Flash Point: 96.6 °C; (20)Enthalpy of Vaporization: 44.47 kJ/mol; (21)Boiling Point: 227 °C at 760 mmHg; (22)Vapour Pressure: 0.119 mmHg at 25°C.

Preparation: this chemical can be prepared by [1,3]oxazinane and 2-amino-benzenethiol. The yield is about 55%.

Benzothiazole can be prepared by [1,3]oxazinane and 2-amino-benzenethiol

Uses of Benzothiazole: it can be used to produce 6-nitro-benzothiazole at the temperature of 25 °C. It will need reagents NH4NO3, Trifluoroacetic Anhydride with the reaction time of 2 hours. The yield is about 63%.

Benzothiazole can be used to produce 6-nitro-benzothiazole at the temperature of 25 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need wear suitable clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c2ccccc2sc1
(2)Std. InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
(3)Std. InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 100mg/kg (100mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689.
mouse LD50 intravenous 95mg/kg (95mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
mouse LD50 oral 900mg/kg (900mg/kg)   Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
mouse LD50 unreported 310mg/kg (310mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 9(12), Pg. 11, 1975.
rabbit LDLo skin 200mg/kg (200mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

LIVER: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI
National Technical Information Service. Vol. OTS0534825.
rat LC inhalation > 1400mg/m3/6H (1400mg/m3)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-0987S.
rat LD50 oral 380mg/kg (380mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0534825.
rat LDLo intraperitoneal 1gm/kg (1000mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.
rat LDLo intravenous 200mg/kg (200mg/kg) BEHAVIORAL: IRRITABILITY

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Journal of Pharmacology and Experimental Therapeutics. Vol. 45, Pg. 189, 1932.

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