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| CAS No.: | 169789-47-3 |
|---|---|
| Name: | 5-ETHOXY-1H-INDOLE-3-CARBALDEHYDE |
| Molecular Structure: | |
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| Formula: | C11H11NO2 |
| Molecular Weight: | 189.214 |
| Synonyms: | 5-Ethoxy-1H-indole-3-carbaldehyde; |
| Density: | 1.228 g/cm3 |
| Boiling Point: | 381.8 °C at 760 mmHg |
| Flash Point: | 184.706 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 42.09000 |
| LogP: | 2.37910 |
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Specification
The 5-Ethoxyindole-3-carboxaldehyde, with its CAS registry number 169789-47-3, has the chemical formula of C11H11NO2 and the molecular weight of 189.21.
The characteristics of 5-Ethoxyindole-3-carboxaldehyde are as below: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.52; (6)ACD/BCF (pH 7.4): 24.52; (7)ACD/KOC (pH 5.5): 343.7; (8)ACD/KOC (pH 7.4): 343.7; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 56.59 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 22.43×10-24 cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.228 g/cm3; (19)Flash Point: 184.7 °C; (20)Enthalpy of Vaporization: 63.01 kJ/mol; (21)Boiling Point: 381.8 °C at 760 mmHg; (22)Vapour Pressure: 4.94E-06 mmHg at 25°C.
In addition, you could convert the following datas into the molecular structure:
(1)SMILES:O=Cc2c1cc(OCC)ccc1nc2
(2)InChI:InChI=1/C11H11NO2/c1-2-14-9-3-4-11-10(5-9)8(7-13)6-12-11/h3-7,12H,2H2,1H3
(3)InChIKey:MSEZSIQZGXBEDM-UHFFFAOYAA