CAS No.53995-82-7,Ethyl 4,6-dichloroindole-2-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53995-82-7
Name:	Ethyl 4,6-dichloroindole-2-carboxylate
Article Data:	19

Formula:	C₁₁H₉Cl₂NO₂
Molecular Weight:	258.104
Synonyms:	Indole-2-carboxylicacid, 4,6-dichloro-, ethyl ester (6CI);4,6-Dichloro-1H-indole-2-carboxylicacid ethyl ester;Ethyl 4,6-dichloroindole-2-carboxylate;
Density:	1.432 g/cm³
Melting Point:	171-172 °C
Boiling Point:	405 °C at 760 mmHg
Flash Point:	198.7 °C
Hazard Symbols:	Xi

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Specification

The IUPAC name of Ethyl 4,6-dichloroindole-2-carboxylate is ethyl 4,6-dichloro-1H-indole-2-carboxylate. With the CAS registry number 53995-82-7, it is also named as 1H-Indole-2-carboxylic acid, 4,6-dichloro-, ethyl ester. The product's categories are Indoles and Derivatives; Heterocyclic Compounds. In addition, its molecular formula is C₁₁H₉Cl₂NO₂and its molecular weight is 258.10.

The other characteristics of Ethyl 4,6-dichloroindole-2-carboxylate can be summarized as: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1099.1; (6)ACD/BCF (pH 7.4): 1099.1; (7)ACD/KOC (pH 5.5): 5228.45; (8)ACD/KOC (pH 7.4): 5228.45; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 64.72 cm³; (15)Molar Volume: 180.1 cm³; (16)Polarizability: 25.65×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.432 g/cm³; (19)Flash Point: 198.7 °C; (20)Melting Point: 171-172 °C; (21)Enthalpy of Vaporization: 65.65 kJ/mol; (22)Boiling Point: 405 °C at 760 mmHg; (23)Vapour Pressure: 9.06E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc2c(c(Cl)c1)cc(C(=O)OCC)n2
(2)InChI: InChI=1/C11H9Cl2NO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3
(3)InChIKey: YLAHLUPONQVSOT-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3
(5)Std. InChIKey: YLAHLUPONQVSOT-UHFFFAOYSA-N