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| CAS No.: | 619-55-6 |
|---|---|
| Name: | p-Toluamide |
| Article Data: | 371 |
| Molecular Structure: | |
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| Formula: | C8H9NO |
| Molecular Weight: | 135.166 |
| Synonyms: | 1/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10;4-Methylbenzamide;p-Toluamide;Benzamide, 4-methyl-; |
| EINECS: | 210-600-6 |
| Density: | 1.086 g/cm3 |
| Melting Point: | 159-162 °C |
| Boiling Point: | 270.4 °C at 760 mmHg |
| Flash Point: | 117.3 °C |
| Appearance: | white crystalline powder or needles |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 24/25 |
| PSA: | 43.09000 |
| LogP: | 1.79420 |
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Specification
This chemical is called p-Toluamide, and its CAS registry number is 619-55-6. With the molecular formula of C8H9NO, its molecular weight is 135.16. Additionally, its classification code is Drug / Therapeutic Agent. In addition, this chemical should be sealed in the cool and dry place, away from oxides. If you use this chemical, please avoid contacting with skin and eyes.
Other characteristics of the p-Toluamide can be summarised as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.81; (6)ACD/BCF (pH 7.4): 4.81; (7)ACD/KOC (pH 5.5): 107.19; (8)ACD/KOC (pH 7.4): 107.19; (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: 1.556; (14)Molar Refractivity: 40 cm3; (15)Molar Volume: 124.4 cm3; (16)Polarizability: 15.86×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 117.3 °C; (20)Enthalpy of Vaporization: 50.86 kJ/mol; (21)Boiling Point: 270.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00686 mmHg at 25°C.
Production method of this chemical: The p-Toluamide could be obtained by the reactant of 4-methyl-benzonitrile. This reaction needs the reagent of polyphosphoric acid. In addition, this reaction should be taken at 120 °C.
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Uses of this chemical: The p-Toluamide could react with diketene, and obtain the N-(4-Methyl-benzoyl)-acetessigsaeure-amid. This reaction needs the reagent of NaI, (CH3)3SiCl, and the solvent of acetonitrile. The yield is 83 %. In addition, this reaction should be taken for 2 hours at ambient temperature.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(cc1)C)N
2.InChI: InChI=1/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
3.InChIKey: UHBGYFCCKRAEHA-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 1gm/kg (1000mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994. |