Name: N-(2-CYANOETHYL)PYRROLE
SKU: 43036-06-2

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Basic Information

Molecular Structure:
CAS No.:	43036-06-2
Name:	N-(2-CYANOETHYL)PYRROLE
Article Data:	21

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.

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