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1H-Pyrrole-1-propanenitrile

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Name

1H-Pyrrole-1-propanenitrile

EINECS 256-051-6
CAS No. 43036-06-2 Density 0.96 g/cm3
PSA 28.72000 LogP 1.40178
Solubility N/A Melting Point N/A
Formula C7H8N2 Boiling Point 266.8 °C at 760 mmHg
Molecular Weight 120.154 Flash Point 104.4 °C
Transport Information N/A Appearance clear slightly yellow to brown liquid
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 43036-06-2 (N-(2-CYANOETHYL)PYRROLE) Hazard Symbols HarmfulXn
Synonyms

N-(2-Cyanoethyl)-pyrrole;

Article Data 21

1H-Pyrrole-1-propanenitrile 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.

1H-Pyrrole-1-propanenitrile 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

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