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| CAS No.: | 578-54-1 |
|---|---|
| Name: | 2-Ethylaniline |
| Molecular Structure: | |
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|
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| Formula: | C8H11N |
| Molecular Weight: | 121.182 |
| Synonyms: | Aniline,o-ethyl- (8CI);2-Ethylaniline;2-Ethylbenzenamine;2-Ethylphenylamine;NSC62014;o-Aminoethylbenzene;o-Ethylaniline; |
| EINECS: | 209-424-2 |
| Density: | 0.973 g/cm3 |
| Melting Point: | -44 °C |
| Boiling Point: | 212.3 °C at 760 mmHg |
| Flash Point: | 87.9 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow to red-brownish liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 36/37/38-33-23/24/25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 2273 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 2.41240 |
| Conditions | Yield |
|---|---|
| With dichloro(dimethylglyoxime)(dimethylglyoximato)cobalt(III); (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; triethylamine In acetonitrile at -78℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere; Irradiation; | 100% |
| Conditions | Yield |
|---|---|
| With hydrogen In methanol at 20℃; under 750.075 Torr; for 1h; chemoselective reaction; | 99.6% |
| With hydrogen; Pd in AV-17-8-Pd In ethanol at 40℃; | 98% |
| With hydrogen; Pd in AV-17-8-Pd In ethanol at 40℃; under 760 Torr; Rate constant; | 98% |
1-azido-2-ethylbenzene
ortho-ethylaniline
| Conditions | Yield |
|---|---|
| With iron In water at 20℃; Inert atmosphere; | 90% |
2-nitro(ethylbenzene)
A
ortho-ethylaniline
B
Bis(2-ethylphenyl)diazene 1-oxide
| Conditions | Yield |
|---|---|
| With ammonium chloride; zinc In water at 80℃; for 24h; Catalytic behavior; Inert atmosphere; | A 8% B 84% |
| Conditions | Yield |
|---|---|
| In gaseous matrix at 80℃; Irradiation; | A 82% B 18 % Spectr. |
| In gaseous matrix at 80℃; Irradiation; | A 82 % Spectr. B n/a |
2-p-Tolyl-3H,4H-2λ4-benzo[c][1,2]thiazine 2-oxide
ortho-ethylaniline
| Conditions | Yield |
|---|---|
| With disodium hydrogenphosphate; sodium amalgam In tetrahydrofuran; methanol for 18h; Ambient temperature; | 81% |
| Conditions | Yield |
|---|---|
| With ammonium sulfate; bis(1,5-cyclooctadiene)nickel (0); sodium t-butanolate at 100 - 110℃; for 12h; | 79% |
| Conditions | Yield |
|---|---|
| With ammonium sulfate; (R)-(-)-1-[(SP)-2-(dicyclohexylphosphino)ferrocenyl]ethyldi-tert-butylphosphine; bis(tri-ortho-tolylphosphine)palladium(0); sodium t-butanolate In 1,4-dioxane at 100℃; for 8h; Inert atmosphere; Glovebox; | 76% |
2-ethynylaniline
ortho-ethylaniline
| Conditions | Yield |
|---|---|
| With [Fe(nacnac)dippCH2SiMe3]; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In benzene-d6 at 20℃; for 0.5h; Sealed tube; Inert atmosphere; Schlenk technique; Glovebox; | 74% |
| With palladium diacetate; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In dichloromethane at 25℃; for 12h; Sealed tube; Inert atmosphere; chemoselective reaction; | 42% |
n-butyllithium
1-azido-2-ethylbenzene
A
ortho-ethylaniline
B
N-butyl-2-ethylphenylamine
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -78 - 20℃; for 3h; | A 69% B 8% |
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The Benzenamine, 2-ethyl-, with the CAS registry number 578-54-1, is also known as 2-Ethylbenzenamine. It belongs to the product categories of Amines; C8; Nitrogen Compounds. Its EINECS number is 209-424-2. This chemical's molecular formula is C8H11N and molecular weight is 121.18. What's more, its systematic name is 2-ethylaniline. It is an important pesticides, dyes and pharmaceutical intermediates, which is also a key synthetic intermediate of new pesticides. Its storage temperature is -20°C.
Physical properties of Benzenamine, 2-ethyl- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 16.01; (6)ACD/BCF (pH 7.4): 17.16; (7)ACD/KOC (pH 5.5): 248.38; (8)ACD/KOC (pH 7.4): 266.23; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.02 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 40.03 cm3; (15)Molar Volume: 124.5 cm3; (16)Polarizability: 15.87×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 0.973 g/cm3; (19)Flash Point: 87.9 °C; (20)Enthalpy of Vaporization: 44.86 kJ/mol; (21)Boiling Point: 212.3 °C at 760 mmHg; (22)Vapour Pressure: 0.174 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-ethyl-2-nitro-benzene at the temperature of 40 °C. This reaction will need reagent H2 and solvent ethanol. This reaction will also need catalyst 1% Pd in AV-17-8-Pd. The yield is about 98%.
Uses of Benzenamine, 2-ethyl-: it can be used to produce 2-(2-ethyl-phenylamino)-isophthalic acid by heating. It will need reagent N-ethylmorpholine and solvents benzene, various solvent(s) with the reaction time of 1 hour. This reaction will also need catalyst CuCl. The yield is about 65%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It has the danger of cumulative effects. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: CCc1ccccc1N
(2)Std. InChI: InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3
(3)Std. InChIKey: MLPVBIWIRCKMJV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 750mg/kg (750mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| rat | LD50 | oral | 1260mg/kg (1260mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: CHANGES IN SPLEEN | Toxicology and Applied Pharmacology. Vol. 22, Pg. 153, 1972. |
