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| CAS No.: | 95881-22-4 |
|---|---|
| Name: | 2-ETHYL-6-METHYLBENZONITRILE |
| Molecular Structure: | |
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| Formula: | C10H11N |
| Molecular Weight: | 145.2 |
| Synonyms: | 2-Ethyl-6-methylbenzonitrile; |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 231.2 °C at 760 mmHg |
| Flash Point: | 93.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 23.79000 |
| LogP: | 2.42908 |
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Specification
The Benzonitrile,2-ethyl-6-methyl- is an organic compound with the formula C10H11N. The systematic name of this chemical is 2-ethyl-6-methylbenzonitrile. With the CAS registry number 95881-22-4, it is also named as 6-ethyl-2-methylbenzenecarbonitrile. The product's category is Nitrile.
Physical properties about Benzonitrile,2-ethyl-6-methyl- are: (1)ACD/LogP: 3.11; (2)ACD/LogD (pH 5.5): 3.11; (3)ACD/LogD (pH 7.4): 3.11; (4)ACD/BCF (pH 5.5): 135.18; (5)ACD/BCF (pH 7.4): 135.18; (6)ACD/KOC (pH 5.5): 1166.59; (7)ACD/KOC (pH 7.4): 1166.59; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 23.79 Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 45.19 cm3; (13)Molar Volume: 148.7 cm3; (14)Polarizability: 17.91×10-24cm3; (15)Surface Tension: 38.1 dyne/cm; (16)Density: 0.97 g/cm3; (17)Flash Point: 93.5 °C; (18)Enthalpy of Vaporization: 46.79 kJ/mol; (19)Boiling Point: 231.2 °C at 760 mmHg; (20)Vapour Pressure: 0.0631 mmHg at 25°C.
Uses of Benzonitrile,2-ethyl-6-methyl-: it can be used to produce 8-ethyl-3-pyridin-2-yl-isoquinolin-1-ylamine at temperature of -33 °C. It will need reagent KNH2 and solvent liquid ammonia, tetrahydrofuran with reaction time of 16 hours. The yield is about 42%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cccc1CC)C
(2)InChI: InChI=1/C10H11N/c1-3-9-6-4-5-8(2)10(9)7-11/h4-6H,3H2,1-2H3
(3)InChIKey: CTDSMBHUQCGSOQ-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H11N/c1-3-9-6-4-5-8(2)10(9)7-11/h4-6H,3H2,1-2H3
(5)Std. InChIKey: CTDSMBHUQCGSOQ-UHFFFAOYSA-N