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| CAS No.: | 778-82-5 |
|---|---|
| Name: | Ethyl 3-indoleacetate |
| Article Data: | 54 |
| Molecular Structure: | |
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| Formula: | C12H13NO2 |
| Molecular Weight: | 203.241 |
| Synonyms: | Indole-3-aceticacid, ethyl ester (6CI,7CI,8CI);3-[(Ethoxycarbonyl)methyl]indole;Ethyl1H-indole-3-acetate;Ethyl 2-(1H-indol-3-yl)acetate;Ethyl2-(indol-3-yl)acetate;Ethyl indol-3-ylacetate;Ethyl indole-3-acetate;Ethyl b-indolylacetate;IAA ethyl ester;NSC 38002; |
| EINECS: | 212-296-0 |
| Density: | 1.187 g/cm3 |
| Melting Point: | 44-45 °C(lit.) |
| Boiling Point: | 353.4 °C at 760 mmHg |
| Flash Point: | 167.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 36/37/38-21/22 |
| Safety: | 36/37/39-26 |
| PSA: | 42.09000 |
| LogP: | 2.27350 |
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Specification
The Ethyl 3-indoleacetate with cas registry number of 778-82-5, belongs to the following product categories: (1)Indoles and derivatives; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Indoles. And it has the systematic name of ethyl 1h-indol-3-ylacetate. Its IUPAC name is ethyl 2-(1H-indol-3-yl)acetate.
Physical properties about this chemical are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.77; (6)ACD/BCF (pH 7.4): 40.77; (7)ACD/KOC (pH 5.5): 494.63; (8)ACD/KOC (pH 7.4): 494.63; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 59.11 cm3; (15)Molar Volume: 171.1 cm3; (16)Polarizability: 23.43×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Enthalpy of Vaporization: 59.84 kJ/mol; (19)Vapour Pressure: 3.59E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by indol-3-yl-acetic acid and ethanol. This reaction will need reagent with reaction time of 1 hours. The yield is about 95%.
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Uses of p-Chloropropiophenone: it can be used to produce indol-3-yl-acetic acid hydrazide. This reaction will need reagent hydrazine hydrate and solvent ethanol with reaction time of 4 hours. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
The Ethyl 3-indoleacetate is harmful in contact with skin and if swallowed. And the Ethyl 3-indoleacetate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cc2c1ccccc1nc2;
(2)InChI: InChI=1/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3;
(3)InChIKey: HUDBDWIQSIGUDI-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3;
(5)Std. InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06370, |