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| CAS No.: | 2571-52-0 |
|---|---|
| Name: | 2,4,6-trimethylbenzonitrile |
| Molecular Structure: | |
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| Formula: | C10H11N |
| Molecular Weight: | 145.204 |
| Synonyms: | 1-Cyano-2,4,6-trimethylbenzene;2,4,6-Trimethylbenzonitrile;Mesitonitrile;Mesitylnitrile;b-Isodurylonitrile; |
| Density: | 0.97 g/cm3 |
| Melting Point: | 52-53°C |
| Boiling Point: | 260.3 °C at 760 mmHg |
| Flash Point: | 111.3 °C |
| Solubility: | Slightly soluble in water. |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 23.79000 |
| LogP: | 2.48348 |
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Specification
The Benzonitrile,2,4,6-trimethyl, with the CAS registry number 2571-52-0, is also known as Cyanomesitylene and 2,4,6-Trimethylbenzonitrile. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C10H11N and molecular weight is 145.2. What's more, its systematic name is 2,4,6-Trimethylbenzonitrile.
Physical properties about Benzonitrile,2,4,6-trimethyl are: (1)ACD/LogP: 3.04; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 119.33; (6)ACD/BCF (pH 7.4): 119.33; (7)ACD/KOC (pH 5.5): 1066.95; (8)ACD/KOC (pH 7.4): 1066.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 45.18 cm3; (15)Molar Volume: 148.2 cm3; (16)Polarizability: 17.91×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 111.3 °C; (20)Enthalpy of Vaporization: 49.8 kJ/mol; (21)Boiling Point: 260.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0123 mmHg at 25 °C.
Preparation of Benzonitrile,2,4,6-trimethyl: this chemical can be prepared by 2,4,6-Trimethyl-benzoic acid amide. This reaction needs reagent NaOH at temperature of 290 ~ 310 °C. The reaction pressure is 20 Pa.
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Uses of Benzonitrile,2,4,6-trimethyl: it can react with Benzonitrile,2,4,6-trimethyl to give N-[Amino-(2,4,6-trimethyl-phenyl)-methylene]-benzenesulfonamide. The reaction occurs with reagent AlCl3 and other condition of heating for 30 min. The yield is 40 %. This reaction will occur at temperature of 200 °C.
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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. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And 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: N#Cc1c(cc(cc1C)C)C
(2) InChI: InChI=1/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
(3) InChIKey: SNIZBGQMWRHNDY-UHFFFAOYAK