4-METHYL-2-PYRROLECARBOXYLIC ACID ETHYL ESTER

The CAS register number of 1H-Pyrrole-2-carboxylicacid, 4-methyl-, ethyl ester is 40611-85-6. It also can be called as 4-Methyl-2-pyrrolecarboxylic acid ethyl ester and the systematic name about this chemical is ethyl 4-methyl-1H-pyrrole-2-carboxylate. The molecular formula about this chemical is C₈H₁₁NO₂ and the molecular weight is 153.18. It belongs to the Carboxylicester.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 4-methyl-, ethyl ester are: (1)ACD/LogP: 2.19; (2)ACD/LogD (pH 5.5): 2.19; (3)ACD/LogD (pH 7.4): 2.19; (4)ACD/BCF (pH 5.5): 27.14; (5)ACD/BCF (pH 7.4): 27.15; (6)ACD/KOC (pH 5.5): 369.68; (7)ACD/KOC (pH 7.4): 369.71; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 31.23Ų; (12)Index of Refraction: 1.517; (13)Molar Refractivity: 41.91 cm³; (14)Molar Volume: 138.4 cm³; (15)Polarizability: 16.61x10^-24cm³; (16)Surface Tension: 40.4 dyne/cm; (17)Flash Point: 114 °C; (18)Enthalpy of Vaporization: 50.28 kJ/mol; (19)Boiling Point: 264.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00944 mmHg at 25°C.

Uses of 1H-Pyrrole-2-carboxylicacid, 4-methyl-, ethyl ester: it can be used to produce 3-methyl-pyrrole at temperature of 200 ℃. This reaction will need reagent KOH and solvent ethane-1,2-diol. The yield is about 73%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(cn1)C
(2)InChI: InChI=1/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3
(3)InChIKey: RWFKYBVNHRKZSN-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3
(5)Std. InChIKey: RWFKYBVNHRKZSN-UHFFFAOYSA-N