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| CAS No.: | 53462-88-7 |
|---|---|
| Name: | 3-formyl-1H-Indole-4-carboxylic acid methyl ester |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C11H8NO3 |
| Molecular Weight: | 203.197 |
| Synonyms: | Methyl3-formylindole-4-carboxylate;Methyl 3-formylindole-4-carboxylate; |
| Density: | 1.342 g/cm3 |
| Melting Point: | 134-135 °C(Solv: benzene (71-43-2)) |
| Boiling Point: | 404.415 °C at 760 mmHg |
| Flash Point: | 198.383 °C |
| PSA: | 59.16000 |
| LogP: | 1.76700 |
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- Total:35 Page 1 of 1 1
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Specification
The 1H-Indole-4-carboxylicacid, 3-formyl-, methyl ester, with the CAS registry number 53462-88-7, has the systematic name methyl 3-formyl-1H-indole-4-carboxylate. Its molecular formula is C11H9NO3 and its molecular weight is 203.1941.
Other characteristics of the 1H-Indole-4-carboxylicacid, 3-formyl-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 191; (8)ACD/KOC (pH 7.4): 191; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.16 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 57.055 cm3; (15)Molar Volume: 151.43 cm3; (16)Polarizability: 22.618×10-24cm3; (17)Surface Tension: 59.525 dyne/cm; (18)Density: 1.342 g/cm3; (19)Flash Point: 198.383 °C; (20)Enthalpy of Vaporization: 65.585 kJ/mol; (21)Boiling Point: 404.415 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)c1cccc2ncc(C=O)c12
2.InChI: InChI=1/C11H9NO3/c1-15-11(14)8-3-2-4-9-10(8)7(6-13)5-12-9/h2-6,12H,1H3
3.InChIKey: HWQJAOMFBDZMPB-UHFFFAOYAN