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2-Amino-6-bromobenzothiazole

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Name

2-Amino-6-bromobenzothiazole

EINECS N/A
CAS No. 15864-32-1 Density 1.836 g/cm3
PSA 67.15000 LogP 3.22220
Solubility N/A Melting Point 213-217 °C(lit.)
Formula C7H5BrN2S Boiling Point 366.8 °C at 760 mmHg
Molecular Weight 229.1 Flash Point 175.7 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36/37 Risk Codes 22-36-43
Molecular Structure Molecular Structure of 15864-32-1 (2-Amino-6-bromobenzothiazole) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Benzothiazole,1-amino-5-bromo- (3CI);Benzothiazole, 2-amino-6-bromo- (6CI,7CI,8CI);(6-Bromobenzothiazol-2-yl)amine;6-Bromo-2-aminobenzothiazole;6-Bromo-2-benzothiazolamine;6-Bromobenzo[d]thiazol-2-amine;NSC 270077;

Article Data 102

2-Amino-6-bromobenzothiazole Specification

The 2-Amino-6-bromobenzothiazole, with the CAS registry number 15864-32-1, has the IUPAC name of 6-bromo-1,3-benzothiazol-2-amine. Being a kind of white to light yellow crystal powder, its product categories are including Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Thiazoles; ThiazolesHeterocyclic Building Blocks.
 
The physical properties of this chemical are as follows: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.62; (6)ACD/BCF (pH 7.4): 62.27; (7)ACD/KOC (pH 5.5): 662.77; (8)ACD/KOC (pH 7.4): 669.78; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.37; (13)Index of Refraction: 1.783; (14)Molar Refractivity: 52.49 cm3; (15)Molar Volume: 124.7 cm3; (16)Polarizability: 20.81×10-24 cm3; (17)Surface Tension: 73.1 dyne/cm; (18)Density: 1.836 g/cm3; (19)Flash Point: 175.7 °C; (20)Enthalpy of Vaporization: 61.33 kJ/mol; (21)Boiling Point: 366.8 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-05 mmHg at 25°C; (23)Exact Mass: 227.935681; (24)MonoIsotopic Mass: 227.935681; (25)Topological Polar Surface Area: 67.2; (26)Heavy Atom Count: 11; (27)Complexity: 155.

The production method of this chemical: (4-bromo-phenyl)-thiourea could react to produce 2-Amino-6-bromobenzothiazole. This reaction could happen in the presence of the reagent of Br2, and the solvent of CHCl3.

The use of this chemical: 2-Amino-6-bromobenzothiazole could react with iodomethane to produce 6-bromo-3-methyl-3H-benzothiazol-2-ylideneamine. This reaction could happen in the presence of the solvent of ethanol in the condition of heating.

When you are dealing with this chemical, you should be very cautious. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes, and it may cause sensitisation by skin contact; For another thing, it is harmful which may cause damage to health. Therefore, you should wear suitable protective clothing and gloves, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1Br)SC(=N2)N
(2)InChI: InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
(3)InChIKey: VZEBSJIOUMDNLY-UHFFFAOYSA-N

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