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| CAS No.: | 95-16-9 |
|---|---|
| Name: | Benzothiazole |
| Molecular Structure: | |
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|
|
| Formula: | C7H5NS |
| Molecular Weight: | 135.189 |
| Synonyms: | 1-Thia-3-azaindene;Benzo[d]thiazole;Benzosulfonazole;NSC 8040;Vangard BT;1,3-Benzothiazole; |
| EINECS: | 202-396-2 |
| Density: | 1.272 g/cm3 |
| Melting Point: | 2 °C(lit.) |
| Boiling Point: | 227 °C at 760 mmHg |
| Flash Point: | 96.6 °C |
| Solubility: | slightly soluble in water |
| Appearance: | yellow liquid with an unpleasant odour |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 23-26-36/37 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 41.13000 |
| LogP: | 2.29630 |
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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](/UserFilesUpload/Preparation of Benzothiazole.jpg)
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%.
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. |