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| CAS No.: | 4274-38-8 |
|---|---|
| Name: | 3-AMINO-4-MERCAPTOBENZOTRIFLUORIDE HYDROCHLORIDE |
| Article Data: | 2 |
| Molecular Structure: | |
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|
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| Formula: | C7H7ClF3NS |
| Molecular Weight: | 229.653 |
| Synonyms: | Benzenethiol,2-amino-4-(trifluoromethyl)-, hydrochloride (9CI);2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride;4-Trifluoromethyl-2-aminothiophenol hydrochloride; |
| EINECS: | 243-038-5 |
| Density: | 2.46 |
| Melting Point: | 196-198 °C(lit.) |
| Boiling Point: | 241.5 °C at 760 mmHg |
| Flash Point: | 99.8 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 64.82000 |
| LogP: | 3.95950 |
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Specification
The Benzenethiol,2-amino-4-(trifluoromethyl)-, hydrochloride (1:1), with the CAS registry number 4274-38-8, is also known as 3-Amino-4-mercaptobenzotrifluoride hydrochloride. It belongs to the product categories of Phenol & Thiophenol & Mercaptan; Organic Building Blocks; Sulfur Compounds; Thiols/Mercaptans. Its EINECS registry number is 429-560-8. This chemical's molecular formula is C7H7ClF3NS and molecular weight is 229.65. What's more, both its IUPAC name and systematic name are the same which is called 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride. It is white to light yellow crystal powder.
Physical properties about Benzenethiol,2-amino-4-(trifluoromethyl)-, hydrochloride (1:1) are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 152.62; (6)ACD/BCF (pH 7.4): 52.22; (7)ACD/KOC (pH 5.5): 1207.12; (8)ACD/KOC (pH 7.4): 413.02; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 28.54 Å2; (13)Flash Point: 99.8 °C; (14)Enthalpy of Vaporization: 47.84 kJ/mol; (15)Boiling Point: 241.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0358 mmHg at 25 °C; (17)Melting Point: 196-198 °C.
Uses of Benzenethiol,2-amino-4-(trifluoromethyl)-, hydrochloride (1:1): (1) it is used as intermediate and organic solvent; (2) it is used to produce other chemicals. For example, it is used to produce Phenyl-(3-phenyl-6-trifluoromethyl-4H-benzo[1,4]thiazin-2-yl)-methanone. This reaction needs reagent Liquid ammonia and solvent dimethylsulfoxide heating for 30 minutes. The yield is 50 %.
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When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. In addition, it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.FC(F)(F)c1ccc(S)c(N)c1
(2) InChI: InChI=1/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
(3) InChIKey: FIAGYDIJZOWVAB-UHFFFAOYAT