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19952-47-7

Basic Information
CAS No.: 19952-47-7
Name: 2-AMINO-4-CHLOROBENZOTHIAZOLE
Article Data: 35
Molecular Structure:
Molecular Structure of 19952-47-7 (2-AMINO-4-CHLOROBENZOTHIAZOLE)
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: HarmfulXn,IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 26-37/39-36
PSA: 67.15000
LogP: 3.11310
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

2-Benzothiazolamine,4-chloro- can be prepared by (2-chloro-phenyl)-thiourea at the temperature of 60 °C

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%.

2-Benzothiazolamine,4-chloro- can be used to produce 1-[N-(4-chloro-benzothiazol-2-yl)-formimidoyl]-piperidine

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.