1H-Pyrrole-3-carbonitrile supplier

Name
3-CYANOPYRROLE
EINECS
CAS No. 7126-38-7
Article Data2
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 56-56.5℃
Formula C₅H₄N₂
Boiling Point 252.3 °C at 760 mmHg
Molecular Weight 92.1002
Flash Point 97.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Pyrrole-3-carbonitrile(7CI,8CI);3-Cyanopyrrole;3-Cyanopyrrole;
PSA 39.58000
LogP 0.88638

1H-Pyrrole-3-carbonitrile Specification

The 1H-Pyrrole-3-carbonitrile, with the CAS registry number 7126-38-7, has the systematic name of 1H-pyrrole-3-carbonitrile. It belongs to the following product categories: Pyrrole & Pyrrolidine&Pyrroline; Building Blocks; Pyrrole. And the molecular formula of the chemical is C₅H₄N₂.

The characteristics of 1H-Pyrrole-3-carbonitrile are as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.7; (6)ACD/BCF (pH 7.4): 4.7; (7)ACD/KOC (pH 5.5): 105.33; (8)ACD/KOC (pH 7.4): 105.33; (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)Density: 1.16 g/cm³; (19)Flash Point: 97.6 °C; (20)Enthalpy of Vaporization: 48.96 kJ/mol; (21)Boiling Point: 252.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0195 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccnc1
(2)InChI: InChI=1/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
(3)InChIKey: PCYWMDGJYQAMCR-UHFFFAOYAT

Product Name

3-CYANOPYRROLE

1H-Pyrrole-3-carbonitrile Specification

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