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927181-97-3

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Basic Information
CAS No.: 927181-97-3
Name: 3-FORMYL-1H-INDOLE-6-CARBOXYLIC ACID ETHYL ESTER
Molecular Structure:
Molecular Structure of 927181-97-3 (3-FORMYL-1H-INDOLE-6-CARBOXYLIC ACID ETHYL ESTER)
Formula: C12H11NO3
Molecular Weight: 217.22
Synonyms: 3-Formyl-1H-indole-6-carboxylicacid ethyl ester;
Density: 1.293 g/cm3
Boiling Point: 428.5 °C at 760 mmHg
Flash Point: 212.9 °C
PSA: 59.16000
LogP: 2.15710
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Specification

The 3-Formyl-1H-indole-6-carboxylic acid ethyl ester, with the CAS registry number 927181-97-3, has the molecular formula C12H11NO3, its molecular weight is 217.22. Its systematic name is called ethyl 3-formyl-1H-indole-2-carboxylate.

Physical properties of 3-Formyl-1H-indole-6-carboxylic acid ethyl ester: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.95; (6)ACD/BCF (pH 7.4): 22.95; (7)ACD/KOC (pH 5.5): 327.84; (8)ACD/KOC (pH 7.4): 327.84; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.655; (13)Molar Refractivity: 61.68 cm3; (14)Molar Volume: 167.9 cm3; (15)Surface Tension: 56.4 dyne/cm; (16)Density: 1.293 g/cm3; (17)Flash Point: 212.9 °C; (18)Enthalpy of Vaporization: 68.36 kJ/mol; (19)Boiling Point: 428.5 °C at 760 mmHg; (20)Vapour Pressure: 1.51E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2c1ccccc1nc2C(=O)OCC
(2)InChI: InChI=1/C12H11NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-7,13H,2H2,1H3
(3)InChIKey: UHTMDXSOGQARCU-UHFFFAOYAK