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Basic Information
CAS No.: 96285-98-2
Name: 3-Iodopyrrole
Molecular Structure:
Molecular Structure of 96285-98-2 (3-Iodopyrrole)
Formula: C4H4IN
Molecular Weight: 192.99
Synonyms: 3-Iodopyrrole;
Density: 2.148 g/cm3
Boiling Point: 241.1 °C at 760 mmHg
Flash Point: 99.6 °C
PSA: 15.79000
LogP: 1.61930
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Specification

The 1H-Pyrrole, 3-iodo-, with the CAS registry number of 96285-98-2, is also known as 3-Iodopyrrole. This chemical's molecular formula is C4H4IN. What's more, its systematic name is 3-Iodo-1H-pyrrole.

Physical properties about the 1H-Pyrrole, 3-iodo- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.31; (6)ACD/BCF (pH 7.4): 13.31; (7)ACD/KOC (pH 7.4): 221.95; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 15.79 Å2; (12)Index of Refraction: 1.67; (13)Molar Refractivity: 33.59 cm3; (14)Molar Volume: 89.8 cm3; (15)Surface Tension: 53.1 dyne/cm; (16)Density: 2.148 g/cm3; (17)Flash Point: 99.6 °C; (18)Enthalpy of Vaporization: 45.87 kJ/mol; (19)Boiling Point: 241.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0566 mmHg at 25 °C.

Preparation: this chemical is prepared by 3-Iodo-1-triisopropylsilanyl-1H-pyrrole. The reaction needs reagent Bu4NF and solvent Diethyl ether. The reaction time is 5 min. The yield is about 54 %.

The 1H-Pyrrole, 3-iodo- can be obtained by 3-Iodo-1-triisopropylsilanyl-1H-pyrrole

You can still convert the following datas into molecular structure:
(1) SMILES: Ic1ccnc1
(2) InChI: InChI=1/C4H4IN/c5-4-1-2-6-3-4/h1-3,6H
(3) InChIKey: PQHJOXAAUHYVKJ-UHFFFAOYAM