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1H-Pyrrole-3-carbonitrile

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Name

1H-Pyrrole-3-carbonitrile

EINECS N/A
CAS No. 7126-38-7 Density 1.16 g/cm3
PSA 39.58000 LogP 0.88638
Solubility N/A 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 N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7126-38-7 (3-CYANOPYRROLE) Hazard Symbols N/A
Synonyms

Pyrrole-3-carbonitrile(7CI,8CI);3-Cyanopyrrole;3-Cyanopyrrole;

Article Data 2

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

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