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| CAS No.: | 93247-78-0 |
|---|---|
| Name: | Methyl 1H-indole-7-carboxylate |
| Article Data: | 14 |
| Molecular Structure: | |
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|
|
| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Synonyms: | Methyl indole-7-carboxylate; |
| EINECS: | 687-631-0 |
| Density: | 1.253 g/cm3 |
| Melting Point: | 47-48 °C |
| Boiling Point: | 331.7 °C at 760 mmHg |
| Flash Point: | 154.4 °C |
| Appearance: | Off-white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-37/39 |
| PSA: | 42.09000 |
| LogP: | 1.95450 |
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Specification
The IUPAC name of this chemical is methyl 1H-indole-7-carboxylate. With the CAS registry number 93247-78-0, it is also named as 1H-Indole-7-carboxylic acid methyl ester. The product's categories are Blocks; Carboxes; Indoles Oxindoles; Indoles and Derivatives; Indole.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.639; (7)Molar Refractivity: 50.3 cm3; (8)Molar Volume: 139.7 cm3; (9)Polarizability: 19.94×10-24 cm3; (10)Surface Tension: 52.1 dyne/cm; (11)Flash Point: 154.4 °C; (12)Enthalpy of Vaporization: 57.44 kJ/mol; (13)Boiling Point: 331.7 °C at 760 mmHg; (14)Vapour Pressure: 0.000153 mmHg at 25°C; (15)Rotatable Bond Count: 2; (16)Tautomer Count: 4; (17)Exact Mass: 175.063329; (18)MonoIsotopic Mass: 175.063329; (19)Topological Polar Surface Area: 42.1; (20)Heavy Atom Count: 13; (21)Complexity: 205.
Preparation of Methyl 1H-indole-7-carboxylate: It can be obtained by 2-nitro-3-vinyl-benzoic acid methyl ester. This reaction needs catalytic agent Pd(OAc)2, reagent PPh3, CO and solvent acetonitrile by heating at the pressure of 3040. The reaction time is 75 hours. The yield is 71%.
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Uses of Methyl 1H-indole-7-carboxylate: It can be used to produce 7-Hydroxymethylindole. This reaction needs reagent LiAlH4 and solvent tetrahydrofuran by heating. The reaction time is 2 hours. The yield is 90.9%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cccc2c1ncc2
2. InChI:InChI=1/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-6,11H,1H3
3. InChIKey:FTLOEULOTNVCGF-UHFFFAOYAX
4. Std. InChI:InChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-6,11H,1H3
5. Std. InChIKey:FTLOEULOTNVCGF-UHFFFAOYSA-N