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Basic Information
CAS No.: 128259-47-2
Name: 1-Benzylpyrrole-3-carboxylic acid ethyl ester
Article Data: 7
Molecular Structure:
Molecular Structure of 128259-47-2 (1-Benzylpyrrole-3-carboxylic acid ethyl ester)
Formula: C14H15NO2
Molecular Weight: 229.279
Synonyms: Ethyl 1-benzylpyrrole-3-carboxylate;
Density: 1.068 g/cm3
Boiling Point: 339.811 °C at 760 mmHg
Flash Point: 159.312 °C
Safety: 24/25
PSA: 31.23000
LogP: 2.71310
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Specification

The 1-Benzylpyrrole-3-carboxylic acid ethyl ester, with the CAS registry number 128259-47-2, is also known as Ethyl 1-Benzylpyrrole-3-carboxylate. This chemical's molecular formula is C14H15NO2 and molecular weight is 229.27. What's more, its systematic name is called Ethyl 1-benzyl-1H-pyrrole-3-carboxylate. When you are dealing with this chemical, you should avoid contacting with skin and eyes.

Physical properties about 1-Benzylpyrrole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 168; (6)ACD/BCF (pH 7.4): 168; (7)ACD/KOC (pH 5.5): 1363; (8)ACD/KOC (pH 7.4): 1363; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 67.979 cm3; (15)Molar Volume: 214.672 cm3; (16)Surface Tension: 39.077 dyne/cm; (17)Density: 1.068 g/cm3; (18)Flash Point: 159.312 °C; (19)Enthalpy of Vaporization: 58.33 kJ/mol; (20)Boiling Point: 339.811 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c2ccn(Cc1ccccc1)c2
(2) InChI: InChI=1/C14H15NO2/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
(3) InChIKey: KSZAVNAKDOXZGJ-UHFFFAOYAI