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

Name
ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate
EINECS 251-472-1
CAS No. 33369-29-8
Density 1.3 g/cm³
Solubility
Melting Point
Formula C₁₈H₁₈ClNO₅
Boiling Point 526.3 °C at 760 mmHg
Molecular Weight 363.798
Flash Point 272.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 85.60000
LogP 3.02170

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

Product Name

ethyl 3-carboxy-5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate

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

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