Ethyl 3-indoleacetate

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%.

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%.

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,