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6-Benzothiazolamine,2-chloro- (2406-90-8)

Identification
Name:6-Benzothiazolamine,2-chloro-
Synonyms:Benzothiazole,6-amino-2-chloro- (6CI,7CI,8CI);2-Chloro-6-aminobenzothiazole;6-Amino-2-chlorobenzothiazole;
CAS:2406-90-8
Molecular Formula: C7H5ClN2S
Molecular Weight: 184.65
InChI: InChI=1/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
Molecular Structure: (C7H5ClN2S) Benzothiazole,6-amino-2-chloro- (6CI,7CI,8CI);2-Chloro-6-aminobenzothiazole;6-Amino-2-chlorobenzothi...
Properties
Melting Point: 155-157 ºC
Density:1.532
Refractive index:1.763
Specification:

The cas register number of 2-Chlorobenzothiazo-6-amine is 2406-90-8. It also can be called as 6-Amino-2-chlorobenzothiazole and the Systematic name about this chemical is 2-chloro-1,3-benzothiazol-6-amine. It belongs to the Benzothiazole.

Physical properties about 2-Chlorobenzothiazo-6-amine are: (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 25; (5)ACD/BCF (pH 7.4): 25; (6)ACD/KOC (pH 5.5): 344; (7)ACD/KOC (pH 7.4): 344; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 67.15Å2; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 49.702 cm3; (14)Molar Volume: 120.483 cm3; (15)Polarizability: 19.703x10-24cm3; (16)Surface Tension: 71.308 dyne/cm; (17)Enthalpy of Vaporization: 58.053 kJ/mol.

Preparation: this chemical can be prepared by 6-azido-2-chloro-benzothiazole. This reaction will need reagent 3M potassium methoxide and solvent dioxane, methanol. The yield is about 33 %.

Uses of 2-Chlorobenzothiazo-6-amine: it can be used to produce N-(2-chloro-benzothiazol-6-yl)anthranilic acid with 2-bromo-benzoic acid. This reaction will need reagent K2CO3, Cu, KI and solvent butan-2-one with reaction time of 2 hours. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc2nc(Cl)sc2c1
(2)InChI: InChI=1/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(3)InChIKey: YPTWPDOGEAHMOR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(5)Std. InChIKey: YPTWPDOGEAHMOR-UHFFFAOYSA-N

Safety Data