Pyrrole-2-carbonitrile (4513-94-4)

The 1H-Pyrrole-2-carbonitrile, with CAS registry number 4513-94-4, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Pyrroles. Its systematic name and its IUPAC name are the same, which is 1H-pyrrole-2-carbonitrile. And this chemical is a kind of clear yellow to orange liquid.

Physical properties about this chemical are: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.25; (6)ACD/BCF (pH 7.4): 4.25; (7)ACD/KOC (pH 5.5): 98.07; (8)ACD/KOC (pH 7.4): 98.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.72 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 25.24 cm³; (15)Molar Volume: 79.2 cm³; (16)Polarizability: 10×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Enthalpy of Vaporization: 48.96 kJ/mol; (19)Vapour Pressure: 0.0195 mmHg at 25°C.

Preparation: this chemical can be prepared by pyrrole-2-carbaldehyde. This reaction will need reagent and solvent Cu(0), O₂, NH₄Cl and solvent pyridine. The yield is about 85%.

Uses of 1H-Pyrrole-2-carbonitrile: it can be used to produce 4-iodopyrrole-2-carbonitrile. This reaction will need reagent iodic acid/iodine, conc. sulfuric acid and solvent CCl₄, H₂O. The reaction time is 24 hours. The yield is about 67%.

When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrrole-2-carbonitrile is harmful by inhalation, in contact with skin and if swallowed. It has risk of serious damage to the eyes. And it irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: N#Cc1cccn1
(2)InChI: InChI=1/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
(3)InChIKey: BQMPGKPTOHKYHS-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
(5)Std. InChIKey: BQMPGKPTOHKYHS-UHFFFAOYSA-N