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3-Formyl-1H-indole-5-carboxylic acid ethyl ester

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Name

3-Formyl-1H-indole-5-carboxylic acid ethyl ester

EINECS N/A
CAS No. 467458-46-4 Density 1.293g/cm3
PSA 59.16000 LogP 2.15710
Solubility N/A Melting Point N/A
Formula C12H11NO3 Boiling Point 411.1 °C at 760 mmHg
Molecular Weight 217.22 Flash Point 202.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 467458-46-4 (3-Formyl-5-ethoxycarbonyl-1H-indole) Hazard Symbols N/A
Synonyms

3-Formyl-5-ethoxycarbonyl-1H-indole;3-Formyl-1H-indole-5-carboxylic acid ethyl ester;

 

3-Formyl-1H-indole-5-carboxylic acid ethyl ester Specification

The 3-Formyl-1H-indole-5-carboxylic acid ethyl ester, with cas registry number of 467458-46-4, has the systematic name of ethyl 3-formyl-1H-indole-5-carboxylate. It is also named 3-Formyl-5-ethoxycarbonyl-1H-indole; 3-Formyl-1H-indole-5-carboxylic acid ethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 61.15; (6)ACD/BCF (pH 7.4): 61.15; (7)ACD/KOC (pH 5.5): 661.16; (8)ACD/KOC (pH 7.4): 661.16; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.16 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 61.68 cm3; (15)Molar Volume: 167.9 cm3; (16)Polarizability: 24.45×10-24cm3; (17)Surface Tension: 56.4 dyne/cm; (18)Enthalpy of Vaporization: 66.35 kJ/mol; (19)Vapour Pressure: 5.72E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:CCOC(=O)c1cc2c(cc1)ncc2C=O
(2)InChI:InChI=1/C12H11NO3/c1-2-16-12(15)8-3-4-11-10(5-8)9(7-14)6-13-11/h3-7,13H,2H2,1H3
(3)InChIKey:XMCFLTQKFKSXLX-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C12H11NO3/c1-2-16-12(15)8-3-4-11-10(5-8)9(7-14)6-13-11/h3-7,13H,2H2,1H3
(5)Std. InChIKey:XMCFLTQKFKSXLX-UHFFFAOYSA-N

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