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CAS No.: | 579-66-8 |
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Name: | 2,6-Diethylaniline |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C10H15N |
Molecular Weight: | 149.236 |
Synonyms: | Aniline,2,6-diethyl- (8CI);2,6-Diethylbenzenamine;2,6-Diethylphenylamine; |
EINECS: | 209-445-7 |
Density: | 0.948 g/cm3 |
Melting Point: | 3-4 °C |
Boiling Point: | 244.3 °C at 760 mmHg |
Flash Point: | 123.3 °C |
Solubility: | 0.67g/L(26.7 oC) |
Appearance: | clear liquid |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 23-24 |
Transport Information: | UN 2810 |
PSA: | 26.02000 |
LogP: | 2.97480 |
The systematic name of this chemical is 2,6-Diethylaniline. With the CAS registry number 579-66-8, it is also named as aniline, 2,6-diethyl. In addition, the molecular formula is C10H15N. It can be used as an intermediate for the production of alachlor, butachlor, metolachlor-herbicides, tiafentiurone-insecticide and carbodiimide.
Physical properties about this chemical are: (1)ACD/LogP: 2.92; (2)ACD/LogD (pH 5.5): 2.9; (3)ACD/LogD (pH 7.4): 2.92; (4)#H bond acceptors: 1; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 26.02 Å2; (8)Index of Refraction: 1.542; (9)Molar Refractivity: 49.58 cm3; (10)Molar Volume: 157.3 cm3; (11)Polarizability: 19.65 ×10-24cm3; (12)Surface Tension: 36.3 dyne/cm; (13)Density: 0.948 g/cm3; (14)Flash Point: 123.3 °C; (15)Enthalpy of Vaporization: 48.13 kJ/mol; (16)Boiling Point: 244.3 °C at 760 mmHg; (17)Vapour Pressure: 0.0307 mmHg at 25°C.
Preparation of 2,6-Diethylaniline: it can be prepared by aniline and ethene in the presence of catalyst through alkylation reaction. In addition, it also can be obtianed by N-methylene-2,6-diethylaniline. The other two products are 2,6-diethyl-N-methyl-aniline and 2,6-diethyl-N,N-dimethyl-aniline. This reaction will need reagent LiAlH4 and solvent diethyl ether. The yield is about 13% by heating.
Uses of 2,6-Diethylaniline: it is used as a intermediate to synthesize dyes, pharmaceuticals, perfume and pesticides. In addition, it can be used to get 2,6-diethyl-4-bromo-aniline. This reaction will need reagent 2,4,4,6-tetrabromocyclohexane and solvent CH2Cl2. The reaction time is 2.5 hours at reaction temperature of 20 °C. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. During usin it, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). And you should avoid contact with skin.
You can still convert the following datas into molecular structure:
(1)SMILES: CCc1cccc(CC)c1N
(2)Std.InChI: InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
(3)Std.InChIKey: FOYHNROGBXVLLX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 1800mg/kg (1800mg/kg) | LIVER: OTHER CHANGES BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE BLOOD: CHANGES IN SPLEEN | Fundamental and Applied Toxicology. Vol. 3, Pg. 285, 1983. |