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CAS No.: | 56108-12-4 |
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Name: | 4-TERT-BUTYLBENZAMIDE |
Article Data: | 48 |
Molecular Structure: | |
Formula: | C11H15NO |
Molecular Weight: | 177.246 |
Synonyms: | Benzamide,p-tert-butyl- (6CI,7CI);4-tert-Butylbenzamide;p-tert-Butylbenzamide; |
Density: | 1.013 g/cm3 |
Melting Point: | 170 °C |
Boiling Point: | 293.2 °C at 760 mmHg |
Flash Point: | 131.1 °C |
Solubility: | 408 mg/L at 25 °C in water |
Appearance: | powder |
Hazard Symbols: | Xi |
PSA: | 43.09000 |
LogP: | 2.78330 |
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This chemical is called 4-(tert-Butyl)benzamide, and it can also be named as p-(tert-butyl)benzamide. With the molecular formula of C11H15NO, its molecular weight is 177.24. The CAS registry number of this chemical is 56108-12-4, and its product categories are Drug Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. This chemical should be stored sealed in the cool and dry plcace. However, this chemical is irritant, you should be careful when you use it.
Other characteristics of the 4-(tert-Butyl)benzamide can be summarised as followings: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.3; (6)ACD/BCF (pH 7.4): 41.3; (7)ACD/KOC (pH 5.5): 499.23; (8)ACD/KOC (pH 7.4): 499.23; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 53.57 cm3; (15)Molar Volume: 174.8 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.013 g/cm3; (19)Flash Point: 131.1 °C; (20)Enthalpy of Vaporization: 53.27 kJ/mol; (21)Boiling Point: 293.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00175 mmHg at 25°C.
Production method of this chemical: The 4-(tert-Butyl)benzamide could be obtained the reactants of 1-bromo-4-tert-butyl-benzene and carbon monoxide. This reaction needs the reagents of PdCl2(PPh3)2, DMAP, formamide, and the solvent of dioxane. The yield is 74 %. In addition, this reaction should be taken for 18 hours at the temperature of 120 °C. The other condition is the pressure of 3750.3.
Uses of this chemical: The 4-tert-butyl-benzonitrile could be obtained by the reactant of 4-(tert-Butyl)benzamide. This reaction needs the reagent of trimethylsilyl polyphosphate. The yield is 62 %. This reaction should be taken for 80 minutes. The other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(cc1)C(C)(C)C)N
2.InChI: InChI=1/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
3.InChIKey: VIPMBJSGYWWHAO-UHFFFAOYAA