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CAS No.: | 39830-66-5 |
---|---|
Name: | Methyl indole-4-carboxylate |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C10H9NO2 |
Molecular Weight: | 175.187 |
Synonyms: | Methyl-1H-indole-4-carboxylate;4-Indolecarboxylic Acid Methyl Ester;1H-Indole-4-carboxylic acid methyl ester;Indole-4-carboxylic acid methyl ester;methyl 1H-indole-4-carboxylate; |
EINECS: | -0 |
Density: | 1.253 g/cm3 |
Melting Point: | 68-71 °C(lit.) |
Boiling Point: | 331.7 °C at 760 mmHg |
Flash Point: | 154.4 °C |
Appearance: | off-white to green crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 42.09000 |
LogP: | 1.95450 |
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The Methyl 1H-indole-4-carboxylate, with the CAS registry number 39830-66-5, is also called 1H-Indole-4-carboxylic acid, methyl ester. And the molecular formula of this chemical is C10H9NO2. It is a kind of off-white to green crystalline powder, and belongs to the following product categories: Blocks; Carboxes; Indoles Oxindoles; Acids and Derivatives; Heterocycles; Indoles and derivatives; pharmacetical; Indole; Indoles; Simple Indoles; Building Blocks; Heterocyclic Building Blocks. What's more, it should be stored at 0-6°C.
The physical properties of Methyl 1H-indole-4-carboxylate are as following: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.06; (6)ACD/BCF (pH 7.4): 24.06; (7)ACD/KOC (pH 5.5): 339.11; (8)ACD/KOC (pH 7.4): 339.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 50.3 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 19.94×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 154.4 °C; (20)Enthalpy of Vaporization: 57.44 kJ/mol; (21)Boiling Point: 331.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000153 mmHg at 25°C.
Preparation of Methyl 1H-indole-4-carboxylate: This chemical can be prepared by ethene and 2-bromo-3-nitro-benzoic acid methyl ester. The reaction will need reagents tri-o-tolylphosphine and triethylamine, catalyst palladium(II) acetate, and the solvent acetonitrile. The reaction time is 24 hours with temperature of 120°C and pressure of 22800.004Pa, and the yield is about 40%.
Uses of Methyl 1H-indole-4-carboxylate: It can react with toluene-4-sulfonyl chloride to produce 1-(toluene-4-sulfonyl)-indole-4-carboxylic acid methyl ester. This reaction will need reagent K2CO3, and the solvent butan-2-one. The reaction time is 24 hours with heating, and the yield is about 92.4%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting 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(OC)c1cccc2c1ccn2
(2)InChI: InChI=1/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
(3)InChIKey: WEAXQUBYRSEBJD-UHFFFAOYAN