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31720-89-5

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Basic Information
CAS No.: 31720-89-5
Name: ETHYL 5-ACETOXYINDOLE-2-CARBOXYLATE
Molecular Structure:
Molecular Structure of 31720-89-5 (ETHYL 5-ACETOXYINDOLE-2-CARBOXYLATE)
Formula: C13H13NO4
Molecular Weight: 247.251
Synonyms: Indole-2-carboxylicacid, 5-hydroxy-, ethyl ester, acetate (ester) (8CI);Ethyl5-acetoxyindole-2-carboxylate;
Density: 1.275 g/cm3
Boiling Point: 415.8 °C at 760 mmHg
Flash Point: 205.2 °C
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Specification

The 1H-Indole-2-carboxylicacid, 5-(acetyloxy)-, ethyl ester, with the CAS registry number 31720-89-5, is also known as Ethyl 5-acetoxyindole-2-carboxylate. This chemical's molecular formula is C13H13NO4 and molecular weight is 247.25. Its systematic name is called ethyl 5-(acetyloxy)-1H-indole-2-carboxylate. What's more, this product should be sealed and stored in cool, dry and well-ventilated place.

Physical properties of 1H-Indole-2-carboxylicacid, 5-(acetyloxy)-, ethyl ester: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 2.44; (3)ACD/LogD (pH 7.4): 2.44; (4)ACD/BCF (pH 5.5): 42; (5)ACD/BCF (pH 7.4): 42; (6)ACD/KOC (pH 5.5): 505.25; (7)ACD/KOC (pH 7.4): 505.25; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 66.27 cm3; (13)Molar Volume: 193.8 cm3; (14)Surface Tension: 50.4 dyne/cm; (15)Density: 1.275 g/cm3; (16)Flash Point: 205.2 °C; (17)Enthalpy of Vaporization: 66.89 kJ/mol; (18)Boiling Point: 415.8 °C at 760 mmHg; (19)Vapour Pressure: 4.02E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1cc2c(cc1)nc(c2)C(=O)OCC)C
(2)InChI: InChI=1/C13H13NO4/c1-3-17-13(16)12-7-9-6-10(18-8(2)15)4-5-11(9)14-12/h4-7,14H,3H2,1-2H3
(3)InChIKey: ZWHLFJOLMBDDER-UHFFFAOYAL