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| CAS No.: | 942-24-5 |
|---|---|
| Name: | Methyl indole-3-carboxylate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Synonyms: | Indole-3-carboxylicacid, methyl ester (6CI,7CI,8CI);3-Carbomethoxyindole;3-Methoxycarbonylindole;Methyl 1H-indole-3-carboxylate;Methylindole-3-carboxylate;Methyl indolyl-3-carboxylate; |
| Density: | 1.253 g/cm3 |
| Melting Point: | 149-152 °C |
| Boiling Point: | 331.7 °C at 760 mmHg |
| Flash Point: | 154.4 °C |
| Solubility: | Slightly soluble methanol and dimethyl sulfoxide. Insoluble in water. |
| Appearance: | light brown amorphous powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 42.09000 |
| LogP: | 1.95450 |
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Specification
The IUPAC name of Methyl indole-3-carboxylate is methyl 1H-indole-3-carboxylate. With the CAS registry number 942-24-5, it is also named as 1H-Indole-3-carboxylicacid, methyl ester. The product's categories are Indoles and Derivatives; Heterocycles Series; Indole Derivative; Indole; Indoles; Simple Indoles; Building Blocks; Heterocyclic Building Blocks. Besides, it is light brown amorphous powder, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C10H9NO2 and molecular weight is 175.18.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.17; (6)ACD/BCF (pH 7.4): 50.17; (7)ACD/KOC (pH 5.5): 573.88; (8)ACD/KOC (pH 7.4): 573.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 50.3 cm3; (14)Molar Volume: 139.7 cm3; (15)Surface Tension: 52.1 dyne/cm; (16)Density: 1.253 g/cm3; (17)Flash Point: 154.4 °C; (18)Melting Point: 149-152 °C; (19)Enthalpy of Vaporization: 57.44 kJ/mol; (20)Boiling Point: 331.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000153 mmHg at 25 °C.
Preparation of Methyl indole-3-carboxylate: this chemical can be prepared by 2,2,2-Trichloro-1-indol-3-yl-ethanone and Methanol.
This reaction needs 30percent aq. KOH by heating for 30 min. The yield is 86 %.
Uses of Methyl indole-3-carboxylate: it can react with 1-Bromo-4-chloro-butane to get 1-(4-Chloro-butyl)-1H-indole-3-carboxylic acid methyl ester.
This reaction needs 87percent KOH and Dimethylsulfoxide at room temperature. The yield is 84 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: COC(=O)c2cnc1ccccc12
(2)InChI: InChI=1/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
(3)InChIKey: QXAUTQFAWKKNLM-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
(5)Std. InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N