CAS No.467458-46-4,3-Formyl-5-ethoxycarbonyl-1H-indole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	467458-46-4
Name:	3-Formyl-5-ethoxycarbonyl-1H-indole

Formula:	C₁₂H₁₁NO₃
Molecular Weight:	217.22
Synonyms:	3-Formyl-5-ethoxycarbonyl-1H-indole;3-Formyl-1H-indole-5-carboxylic acid ethyl ester;
Density:	1.293g/cm³
Boiling Point:	411.1 °C at 760 mmHg
Flash Point:	202.4 °C
PSA:	59.16000
LogP:	2.15710

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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