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2-Amino-6-(trifluoromethyl)-1,3-benzothiazole

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Name

2-Amino-6-(trifluoromethyl)-1,3-benzothiazole

EINECS N/A
CAS No. 777-12-8 Density 1.536 g/cm3
PSA 67.15000 LogP 3.47850
Solubility N/A Melting Point 120-124 °C
Formula C8H5F3N2S Boiling Point 306.7 °C at 760 mmHg
Molecular Weight 218.202 Flash Point 139.3 °C
Transport Information UN 2811 Appearance N/A
Safety 26-36/37/39-45 Risk Codes 36/37/38-25
Molecular Structure Molecular Structure of 777-12-8 (2-AMINO-6-(TRIFLUOROMETHYL)BENZOTHIAZOLE) Hazard Symbols IrritantXiToxicT
Synonyms

6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine;

Article Data 21

2-Amino-6-(trifluoromethyl)-1,3-benzothiazole Synthetic route

455-14-1

4-trifluoromethylphenylamine

333-20-0

potassium thioacyanate

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
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;
455-14-1

4-trifluoromethylphenylamine

1147550-11-5

ammonium thiocyanate

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
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
455-14-1

4-trifluoromethylphenylamine

540-72-7

sodium thiocyanide

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
With bromine; acetic acid
With bromine; acetic acid
1736-72-7

1-(4-(trifluoromethyl)phenyl)thiourea

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
With bromine In chloroform for 4h; Heating;
With bromine; acetic acid; lithium bromide at 40℃;
90774-69-9

4-aminobenzotrifluoride hydrochloride

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrochloric acid / H2O / 4 h / Heating
2: bromine / CHCl3 / 4 h / Heating
View Scheme
455-14-1

4-trifluoromethylphenylamine

777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: trifluoroacetic acid / Isopropyl acetate / 16 h / Reflux
2: acetic acid; lithium bromide; bromine / 40 °C
View Scheme
777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

25026-34-0

4-chlorophenacetyl chloride

1579991-05-1

2-(4-chlorophenyl)-N-(6-(trifluoromethyl)benzothiazol-2-yl)acetamide

Conditions
ConditionsYield
In neat (no solvent) at 110℃; for 0.0833333h; Microwave irradiation;95%
at 150℃; for 0.0833333h; Microwave irradiation;95%
777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

159870-86-7

2-chloro-6-(trifluoromethyl)benzothiazole

Conditions
ConditionsYield
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℃;
777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

100-52-7

benzaldehyde

(E)-1-phenyl-N-(6-(trifluoromethyl)benzo[d]thiazol-2-yl)methanimine

Conditions
ConditionsYield
In diethyl ether at 20℃; Molecular sieve;84%
777-12-8

2-amino-6-trifluoromethyl-1,3-benzothiazole

763903-09-9

2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetic acid

1392441-94-9

N1-(6-(trifluoromethyl)-1,3-benzothiazol-2-yl)-2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetamide

Conditions
ConditionsYield
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%

2-Amino-6-(trifluoromethyl)-1,3-benzothiazole Specification

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

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