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| CAS No.: | 43036-06-2 |
|---|---|
| Name: | N-(2-CYANOETHYL)PYRROLE |
| Molecular Structure: | |
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| Formula: | C7H8N2 |
| Molecular Weight: | 120.154 |
| Synonyms: | N-(2-Cyanoethyl)-pyrrole; |
| EINECS: | 256-051-6 |
| Density: | 0.96 g/cm3 |
| Boiling Point: | 266.8 °C at 760 mmHg |
| Flash Point: | 104.4 °C |
| Appearance: | clear slightly yellow to brown liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 28.72000 |
| LogP: | 1.40178 |
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Specification
The 1H-Pyrrole-1-propanenitrile, with the CAS registry number 43036-06-2, is also known as N-(2-Cyanoethyl)-pyrrole. It belongs to the product category of Aminetertiary. Its EINECS registry number is 256-051-6. This chemical's molecular formula is C7H8N2 and molecular weight is 120.1518. What's more, its systematic name is called 3-(1H-Pyrrol-1-yl)propanenitrile.
Physical properties about this chemical are: (1)ACD/LogP: 0.70; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 2.01; (6)ACD/BCF (pH 7.4): 2.01; (7)ACD/KOC (pH 5.5): 57.28; (8)ACD/KOC (pH 7.4): 57.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 28.72 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 38.12 cm3; (15)Molar Volume: 124 cm3; (16)Polarizability: 15.11×10-24 cm3; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 104.4 °C; (20)Enthalpy of Vaporization: 50.48 kJ/mol; (21)Boiling Point: 266.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00846 mmHg at 25 °C.
Uses of 1H-Pyrrole-1-propanenitrile: it is used to produce other chemicals. For example, it is used to produce 3-Pyrrol-1-yl-propionic acid.
The reaction needs reagent KOH and solvent H2O at the condition of heating for 1 hours.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful if inhalation, in contact with skin or swallowed. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCn1cccc1
(2) InChI: InChI=1/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
(3) InChIKey: IYOLJLGYJMJLSU-UHFFFAOYAB