CAS No.777-12-8,2-AMINO-6-(TRIFLUOROMETHYL)BENZOTHIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	777-12-8
Name:	2-AMINO-6-(TRIFLUOROMETHYL)BENZOTHIAZOLE
Article Data:	21

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

Synthetic route

: 455-14-1
4-trifluoromethylphenylamine

: 333-20-0
potassium thioacyanate

: 777-12-8
2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions

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;

: 455-14-1
4-trifluoromethylphenylamine

: 1147550-11-5
ammonium thiocyanate

: 777-12-8
2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions

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

: 455-14-1
4-trifluoromethylphenylamine

: 540-72-7
sodium thiocyanide

: 777-12-8
2-amino-6-trifluoromethyl-1,3-benzothiazole

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 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

Conditions	Yield
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

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℃;

: 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

Conditions	Yield
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

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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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