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CAS No.: | 777-12-8 |
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Name: | 2-AMINO-6-(TRIFLUOROMETHYL)BENZOTHIAZOLE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C8H5F3N2S |
Molecular Weight: | 218.202 |
Synonyms: | 6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine; |
Density: | 1.536 g/cm3 |
Melting Point: | 120-124 °C |
Boiling Point: | 306.7 °C at 760 mmHg |
Flash Point: | 139.3 °C |
Hazard Symbols: | XiT |
Risk Codes: | 36/37/38-25 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 2811 |
PSA: | 67.15000 |
LogP: | 3.47850 |
4-trifluoromethylphenylamine
potassium thioacyanate
2-amino-6-trifluoromethyl-1,3-benzothiazole
Conditions | Yield |
---|---|
With sodium iodide dichloride at 70℃; for 2h; | 99% |
With 6-methylbenzothiazol-2-ylamine; N,N,N,N,-tetramethylethylenediamine; oxygen; copper(II) bis(trifluoromethanesulfonate) In dimethyl sulfoxide at 100℃; for 24h; regioselective reaction; | 80% |
With bromine In acetic acid for 24h; | 20% |
With bromine; acetic acid for 21h; Ambient temperature; | |
With bromine In acetic acid Cooling with ice; |
4-trifluoromethylphenylamine
ammonium thiocyanate
2-amino-6-trifluoromethyl-1,3-benzothiazole
Conditions | Yield |
---|---|
With bromine In acetic acid at 10℃; for 12h; | 90% |
With tris(2,2'-bipyridyl)ruthenium dichloride In acetonitrile at 20℃; for 18h; Irradiation; | 74% |
With bromine In acetic acid | |
With hydrogenchloride; bromine; acetic acid |
4-trifluoromethylphenylamine
sodium thiocyanide
2-amino-6-trifluoromethyl-1,3-benzothiazole
Conditions | Yield |
---|---|
With bromine; acetic acid | |
With bromine; acetic acid |
Conditions | Yield |
---|---|
With bromine In chloroform for 4h; Heating; | |
With bromine; acetic acid; lithium bromide at 40℃; |
4-aminobenzotrifluoride hydrochloride
2-amino-6-trifluoromethyl-1,3-benzothiazole
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrochloric acid / H2O / 4 h / Heating 2: bromine / CHCl3 / 4 h / Heating View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: trifluoroacetic acid / Isopropyl acetate / 16 h / Reflux 2: acetic acid; lithium bromide; bromine / 40 °C View Scheme |
2-amino-6-trifluoromethyl-1,3-benzothiazole
4-chlorophenacetyl chloride
2-(4-chlorophenyl)-N-(6-(trifluoromethyl)benzothiazol-2-yl)acetamide
Conditions | Yield |
---|---|
In neat (no solvent) at 110℃; for 0.0833333h; Microwave irradiation; | 95% |
at 150℃; for 0.0833333h; Microwave irradiation; | 95% |
2-amino-6-trifluoromethyl-1,3-benzothiazole
2-chloro-6-(trifluoromethyl)benzothiazole
Conditions | Yield |
---|---|
Stage #1: With tert.-butylnitrite; copper dichloride In acetonitrile at 20℃; for 0.166667h; Stage #2: 2-amino-6-trifluoromethyl-1,3-benzothiazole In acetonitrile at 65℃; for 0.5h; Stage #3: With hydrogenchloride In water; acetonitrile | 92% |
With hydrogenchloride; tert.-butylnitrite; copper dichloride In acetonitrile at 20℃; |
Conditions | Yield |
---|---|
In diethyl ether at 20℃; Molecular sieve; | 84% |
2-amino-6-trifluoromethyl-1,3-benzothiazole
2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetic acid
N1-(6-(trifluoromethyl)-1,3-benzothiazol-2-yl)-2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetamide
Conditions | Yield |
---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 24h; | 83% |
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 25℃; for 24h; | 80% |
Stage #1: 2-amino-6-trifluoromethyl-1,3-benzothiazole With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane Stage #2: 2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetic acid In dichloromethane at 25℃; for 24h; | 80% |
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The 2-Amino-6-(trifluoromethyl)-1,3-benzothiazole, with the CAS registry number of 777-12-8, is also known as 6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine. It belongs to the product categories of Benzothiazole; Amines; Thiazoles, Isothiazoles &Benzothiazoles; Heterocyclic Compounds; Thiazoles, Isothiazoles & Benzothiazoles. This chemical's molecular formula is C8H5F3N2S and molecular weight is 218.2. What's more, its systematic name is 6-(Trifluoromethyl)-1,3-benzothiazol-2-amine. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 2-Amino-6-(trifluoromethyl)-1,3-benzothiazole are: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.53; (6)ACD/BCF (pH 7.4): 43.88; (7)ACD/KOC (pH 5.5): 517.21; (8)ACD/KOC (pH 7.4): 521.37; (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: 1.618; (14)Molar Refractivity: 49.78 cm3; (15)Molar Volume: 142 cm3; (16)Surface Tension: 46.7 dyne/cm; (17)Density: 1.536 g/cm3; (18)Flash Point: 139.3 °C; (19)Enthalpy of Vaporization: 54.72 kJ/mol; (20)Boiling Point: 306.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00076 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. This chemical is toxic if swallowed. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES:FC(F)(F)c1ccc2nc(sc2c1)N
(2) InChI:InChI=1/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
(3) InChIKey:WEDYEBJLWMPPOK-UHFFFAOYAH