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CAS No.: | 19952-47-7 |
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Name: | 2-AMINO-4-CHLOROBENZOTHIAZOLE |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C7H5ClN2S |
Molecular Weight: | 184.649 |
Synonyms: | Benzothiazole,2-amino-4-chloro- (6CI,8CI);(4-Chlorobenzothiazol-2-yl)amine;2-Amino-4-chloro-1,3-benzothiazole;4-Chloro-1,3-benzothiazol-2-amine;4-Chloro-1,3-benzothiazol-2-ylamine;4-Chloro-2-benzothiazolamine;4-Chlorobenzo[d]thiazol-2-amine; |
EINECS: | 243-439-5 |
Density: | 1.532 g/cm3 |
Melting Point: | 203-205 °C(lit.) |
Boiling Point: | 344.3 °C at 760 mmHg |
Flash Point: | 162 °C |
Solubility: | Soluble in dichloroethane, insoluble in water |
Appearance: | white to light beige or greyish crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-37/39-36 |
PSA: | 67.15000 |
LogP: | 3.11310 |
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Reported in EPA TSCA Inventory.
The 2-Benzothiazolamine,4-chloro-, with the CAS registry number 19952-47-7, is also known as 2-Amino-4-chloro-1,3-benzothiazole. It belongs to the product categories of Benzothiazole; Thiazoles; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; ThiazolesHeterocyclic Building Blocks. Its EINECS number is 243-439-5. This chemical's molecular formula is C7H5ClN2S and molecular weight is 184.65. What's more, its systematic name is 4-chloro-1,3-benzothiazol-2-amine. It should be sealed and stored in a cool, ventilated and dry place. It is used as intermediates of herbicide.
Physical properties of 2-Benzothiazolamine,4-chloro- are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.62; (6)ACD/BCF (pH 7.4): 45.72; (7)ACD/KOC (pH 5.5): 535.75; (8)ACD/KOC (pH 7.4): 536.88; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.37 Å2; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 49.7 cm3; (15)Molar Volume: 120.4 cm3; (16)Polarizability: 19.7×10-24cm3; (17)Surface Tension: 71.3 dyne/cm; (18)Density: 1.532 g/cm3; (19)Flash Point: 162 °C; (20)Enthalpy of Vaporization: 58.82 kJ/mol; (21)Boiling Point: 344.3 °C at 760 mmHg; (22)Vapour Pressure: 6.65E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-chloro-phenyl)-thiourea at the temperature of 60 °C. This reaction will need reagent S2Cl2. The yield is about 78%.
Uses of 2-Benzothiazolamine,4-chloro-: it can be used to produce 1-[N-(4-chloro-benzothiazol-2-yl)-formimidoyl]-piperidine. It will need reagent benzenesulfonyl chloride and solvent pyridine. The yield is about 95.6%.
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. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1sc(nc12)N
(2)Std. InChI: InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
(3)Std. InChIKey: OEQQFQXMCPMEIH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 71mg/kg (71mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952. | |
mouse | LD50 | oral | 2400mg/kg (2400mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952. |