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| CAS No.: | 94-70-2 |
|---|---|
| Name: | o-Phenetidine |
| Molecular Structure: | |
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|
|
| Formula: | C8H11NO |
| Molecular Weight: | 137.181 |
| Synonyms: | o-Phenetidine(7CI,8CI);2-Aminophenetole;2-Ethoxyaniline;2-Ethoxybenzenamine;2-Ethoxyphenylamine;NSC 9818;o-Ethoxyaniline; |
| EINECS: | 202-356-4 |
| Density: | 1.051 g/cm3 |
| Melting Point: | -20 °C |
| Boiling Point: | 231.9 °C at 760 mmHg |
| Flash Point: | 99.2 °C |
| Solubility: | water: 0.5-1.0 g/100 mL at 24.5 °C |
| Appearance: | deep red liquid |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 23/24/25-33 |
| Safety: | 28-36/37-45-28A |
| Transport Information: | UN 2311 6.1/PG 3 |
| PSA: | 35.25000 |
| LogP: | 2.24870 |
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Consensus Reports
Specification
The IUPAC name of o-Phenetidine is 2-ethoxyaniline. With the CAS registry number 94-70-2, it is also named as 1-Amino-2-ethoxybenzene; 2-Ethoxybenzenamine. It is deep red liquid which is slightly soluble in water. Furthermore, this chemical is very sensitive to exposure to light and air. It neutralizes acids in exothermic reactions to form salts plus water. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.22; (6)ACD/KOC (pH 5.5): 166.28; (7)ACD/KOC (pH 7.4): 181.89; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.544; (12)Molar Refractivity: 41.8 cm3; (13)Molar Volume: 132.2 cm3; (14)Polarizability: 16.57×10-24 cm3; (15)Surface Tension: 38.5 dyne/cm; (16)Enthalpy of Vaporization: 46.86 kJ/mol; (17)Vapour Pressure: 0.0608 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Exact Mass: 137.084064; (20)MonoIsotopic Mass: 137.084064; (21)Topological Polar Surface Area: 35.2; (22)Heavy Atom Count: 10.
Preparation of o-Phenetidine: It can be obtained by 2-nitro-phenetole with reagent H2 and catalytic agent Pd.
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Uses of o-Phenetidine: It is used as a dye, perfume, pharmaceutical intermediates. It is also used in organic synthesis. For example: It can react with nicotinonitrile to get N-(2-ethoxy-phenyl)-nicotinamidine. This reaction needs reagent Fe(NO3)3*9H2O, liq. NH3/powd. sodium and solvent diethyl ether. The reaction time is 3 hours. The yield is 70%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. Smiles: c1(c(cccc1)N)OCC;
2. InChI: InChI=1/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3.
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | oral | 600mg/kg (600mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 52, Pg. 215, 1956. | |
| rabbit | LD50 | oral | 600mg/kg (600mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 52, Pg. 215, 1956. |