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| CAS No.: | 1891-90-3 |
|---|---|
| Name: | 4-(Trifluoromethyl)benzamide |
| Article Data: | 115 |
| Molecular Structure: | |
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| Formula: | C8H6F3NO |
| Molecular Weight: | 189.137 |
| Synonyms: | p-Toluamide,a,a,a-trifluoro- (6CI,8CI);4-Trifluoromethylbenzamide;NSC 160490;p-(Trifluoromethyl)benzamide;Benzamide, 4-(trifluoromethyl)-;p-(trifluoromethyl)benzamide; |
| EINECS: | 217-571-9 |
| Density: | 1.335 g/cm3 |
| Melting Point: | 184-186 °C(lit.) |
| Boiling Point: | 254.2 °C at 760 mmHg |
| Flash Point: | 107.5 °C |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 43.09000 |
| LogP: | 2.50460 |
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Specification
The Benzamide,4-(trifluoromethyl)-, with the CAS registry number 1891-90-3 and EINECS registry number 217-571-9, has the systematic name of 4-(trifluoromethyl)benzamide. It is a kind of white to light yellow crystal powder, and the molecular formula of the chemical is C8H6F3NO.
The characteristics of Benzamide,4-(trifluoromethyl)- are as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.74; (6)ACD/BCF (pH 7.4): 11.74; (7)ACD/KOC (pH 5.5): 202.88; (8)ACD/KOC (pH 7.4): 202.88; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 40.16 cm3; (15)Molar Volume: 141.6 cm3; (16)Polarizability: 15.92×10-24cm3; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1.335 g/cm3; (19)Flash Point: 107.5 °C; (20)Enthalpy of Vaporization: 49.16 kJ/mol; (21)Boiling Point: 254.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0175 mmHg at 25°C.
Preparation of Benzamide,4-(trifluoromethyl)-: This chemical can be prepared by 1-bromo-4-trifluoromethyl-benzene and carbon monoxide. The reaction will need reagent PdCl2(PPh3)2, DMAP and formamide, and the menstruum dioxane. The reaction time is 18 hours with temperature of 120°C and pressure of 3750.3 Pa, and the yield is about 70%.
Uses of Benzamide,4-(trifluoromethyl)-: It can react with methanol; sodium salt to produce (4-trifluoromethyl-phenyl)-carbamic acid methyl ester. This reaction will need reagent NBS, and the menstruum methanol. The reaction time is 10 minutes with heating, and the yield is about 100%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(C(=O)N)cc1
(2)InChI: InChI=1/C8H6F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
(3)InChIKey: WEJHBEDHLLBJFW-UHFFFAOYAB