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33369-29-8

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Basic Information
CAS No.: 33369-29-8
Name: ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate
Molecular Structure:
Molecular Structure of 33369-29-8 (ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate)
Formula: C18H18ClNO5
Molecular Weight: 363.798
Synonyms: 1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, a-ethyl ester (9CI);Pyrrole-2-acetic acid,3-carboxy-5-(p-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester (8CI);5-(4-Chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid;Ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate;
EINECS: 251-472-1
Density: 1.3 g/cm3
Boiling Point: 526.3 °C at 760 mmHg
Flash Point: 272.1 °C
PSA: 85.60000
LogP: 3.02170
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  • 1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester

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    33369-29-8

    1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester

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  • 1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester

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    33369-29-8

    1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester

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    factory?direct?sale Application:Fine chemical intermediates, used as the main raw material for the synthesis of various pesticides, medicines, surfactants, polymer monomers, and antifungal agents

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Specification

The 1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester, with the CAS registry number 33369-29-8, is also known as Ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate. Its EINECS number is 251-472-1. This chemical's molecular formula is C18H18ClNO5 and molecular weight is 363.79. What's more, its systematic name is 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Physical properties of 1H-Pyrrole-2-aceticacid, 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-, 2-ethyl ester are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 55.25; (6)ACD/BCF (pH 7.4): 1.06; (7)ACD/KOC (pH 5.5): 376.01; (8)ACD/KOC (pH 7.4): 7.21; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 85.6 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 93.2 cm3; (15)Molar Volume: 278.4 cm3; (16)Polarizability: 36.94×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 272.1 °C; (20)Enthalpy of Vaporization: 84.28 kJ/mol; (21)Boiling Point: 526.3 °C at 760 mmHg; (22)Vapour Pressure: 6.61E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc2c(c(CC(=O)OCC)n(C)c2C(=O)c1ccc(Cl)cc1)C(O)=O
(2)InChI: InChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)
(3)InChIKey: XIUGDICADCHKIA-UHFFFAOYSA-N