| Identification | More | [Name]
3-(TRIFLUOROMETHYL)BENZAMIDE | [CAS]
1801-10-1 | [Synonyms]
3-(TRIFLUOROMETHYL)BENZAMIDE
TIMTEC-BB SBB002332
Benzamide, 3-(trifluoromethyl)-
m-Trifluoromethylbenzamide
N-(3-Trifluoromethyl)benzamide
alpha,alpha,alpha-Trifluoro-m-toluamide
à,à,à-trifluoro-m-toluamide
3-(Trifluoromethyl)benzamide 98%
3-(Trifluoromethyl)benzamide98% | [EINECS(EC#)]
217-289-6 | [Molecular Formula]
C8H6F3NO | [MDL Number]
MFCD00014802 | [Molecular Weight]
189.13 | [MOL File]
1801-10-1.mol |
| Chemical Properties | Back Directory | [Appearance]
White to light yellow crystal powde | [Melting point ]
124-127 °C (lit.) | [Boiling point ]
241.3±40.0℃ (760 Torr) | [density ]
1.335±0.06 g/cm3 (20 ºC 760 Torr) | [Fp ]
99.7±27.3℃ | [storage temp. ]
Sealed in dry,Room Temperature | [pka]
15.31±0.50(Predicted) | [BRN ]
1955599 | [InChI]
1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13) | [InChIKey]
XBGXGCOLWCMVOI-UHFFFAOYSA-N | [SMILES]
NC(=O)c1cccc(c1)C(F)(F)F | [CAS DataBase Reference]
1801-10-1(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2924297099 | [Storage Class]
11 - Combustible Solids |
| Hazard Information | Back Directory | [Chemical Properties]
White to light yellow crystal powde | [Uses]
3-(Trifluoromethyl)benzamide can be prepared from 1-bromo-3-trifluoromethylbenzene via palladium-catalyzed aminocarbonylation with formamide. It forms the core moiety of N-[(substituted 1H-imidazol-1-yl)propyl]benzamides, with potential as antihypertensive agents. | [General Description]
3-(Trifluoromethyl)benzamide can be prepared from 1-bromo-3-trifluoromethylbenzene via palladium-catalyzed aminocarbonylation with formamide. It forms the core moiety of N-[(substituted 1H-imidazol-1-yl)propyl]benzamides, with potential as antihypertensive agents. | [Synthesis]
GENERAL STEPS: To a flame-dried, resealable 2-5 mL Pyrex reaction vessel were added the solid reactants: m-trifluoromethylbenzonitrile (1.0 mmol) and Cs2CO3 (1.5 mmol). The reaction vessel was sealed with a rubber septum and pyrrolidone (2 mL/mmol [0.5 M]) was injected through the septum. Subsequently, the rubber septum was replaced with a PTFE screw cap. The sealed reaction vessel was heated in an oil bath at 130°C for 2 hours. Upon completion of the reaction, the resulting suspension was cooled to room temperature, filtered through a diatomaceous earth pad and eluted with a solvent mixture of CH2Cl2/MeOH (7:3) to remove inorganic salts. Finally, the filtrate was concentrated and the residue was purified by silica gel column chromatography to afford the target product 3-(trifluoromethyl)benzamide. | [References]
[1] Tetrahedron Letters, 2012, vol. 53, # 23, p. 2860 - 2863
[2] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2865 - 2868 |
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