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2199-47-5

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Basic Information
CAS No.: 2199-47-5
Name: ETHYL 4-ETHYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE
Article Data: 28
Molecular Structure:
Molecular Structure of 2199-47-5 (ETHYL 4-ETHYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLATE)
Formula: C11H17NO2
Molecular Weight: 195.261
Synonyms: Pyrrole-2-carboxylicacid, 4-ethyl-3,5-dimethyl-, ethyl ester (6CI,7CI,8CI);4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylicacid ethyl ester;Ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;Ethyl4-ethyl-3,5-dimethylpyrrole-2-carboxylate;NSC 22702;
Density: 1.041g/cm3
Melting Point: 87 °C
Boiling Point: 306.7 °C at 760 mmHg
Flash Point: 139.3 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 42.09000
LogP: 2.37060
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Specification

The Ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate with the CAS number 2199-47-5 is also called 1H-Pyrrole-2-carboxylicacid, 4-ethyl-3,5-dimethyl-, ethyl ester. Its molecular formula is C11H17NO2. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Ethyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 342.18; (6)ACD/BCF (pH 7.4): 344.21; (7)ACD/KOC (pH 5.5): 2264.04; (8)ACD/KOC (pH 7.4): 2277.46; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 56.29 cm3; (15)Molar Volume: 187.5 cm3; (16)Polarizability: 22.31×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Enthalpy of Vaporization: 54.73 kJ/mol; (19)Vapour Pressure: 0.000758 mmHg at 25°C.

Uses: This chemical can react with phenylmethanol to prepare 4-ethyl-3,5-dimethyl-pyrrole-2-carboxylic acid benzyl ester. This reaction needs reagent Na at heating condition. The yield is 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1c(c(c(n1)C)CC)C
(2)InChI: InChI=1/C11H17NO2/c1-5-9-7(3)10(12-8(9)4)11(13)14-6-2/h12H,5-6H2,1-4H3
(3)InChIKey: GIGBRYTXWUHNAZ-UHFFFAOYAA