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| CAS No.: | 7126-38-7 |
|---|---|
| Name: | 3-CYANOPYRROLE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C5H4N2 |
| Molecular Weight: | 92.1002 |
| Synonyms: | Pyrrole-3-carbonitrile(7CI,8CI);3-Cyanopyrrole;3-Cyanopyrrole; |
| Density: | 1.16 g/cm3 |
| Melting Point: | 56-56.5℃ |
| Boiling Point: | 252.3 °C at 760 mmHg |
| Flash Point: | 97.6 °C |
| PSA: | 39.58000 |
| LogP: | 0.88638 |
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- Total:23 Page 1 of 1 1
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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