CAS No.40740-41-8,4-Iodopyrrole-2-carboxylic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40740-41-8
Name:	4-Iodopyrrole-2-carboxylic acid methyl ester
Article Data:	13

Formula:	C₆H₆INO₂
Molecular Weight:	251.024
Synonyms:	Methyl 4-iodo-2-pyrrolecarboxylate;
Density:	1.965 g/cm³
Melting Point:	77-78 °C
Boiling Point:	334.292 °C at 760 mmHg
Flash Point:	155.975 °C
PSA:	42.09000
LogP:	1.40590

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Specification

The 4-Iodopyrrole-2-carboxylic acid methyl ester, with the CAS registry number of 40740-41-8, is also known as Methyl 4-iodo-2-pyrrolecarboxylate. Its molecular formula is C₆H₆INO₂ and molecular weight is 251.02. What's more, its systematic name is Methyl 4-iodo-1H-pyrrole-2-carboxylate.

Physical properties about the 4-Iodopyrrole-2-carboxylic acid methyl ester are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 33; (6)ACD/BCF (pH 7.4): 33; (7)ACD/KOC (pH 5.5): 429; (8)ACD/KOC (pH 7.4): 429; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.09 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 45.366 cm³; (15)Molar Volume: 127.721 cm³; (16)Surface Tension: 54.695 dyne/cm; (17)Density: 1.965 g/cm³; (18)Flash Point: 155.975 °C; (19)Enthalpy of Vaporization: 57.724 kJ/mol; (20)Boiling Point: 334.292 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce C₁₉H₁₄Cl₂I₂N₂O₄. This reaction needs reagent BF₃*MeOH. The yield is about 57 %.

The 4-Iodopyrrole-2-carboxylic acid methyl ester can react with 2,6-Dichloro-benzaldehyde to get C19H14Cl2I2N2O4

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cc(I)cn1
(2) InChI: InChI=1/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
(3) InChIKey: KRNGDJYQOKCQCD-UHFFFAOYAC