4-Pentenenitrile

The 4-Pentenenitrile, with the CAS registry number 592-51-8, is also known as Allylmethylcyanide. It belongs to the product categories of C1 to C5; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 209-762-0. This chemical's molecular formula is C₅H₇N and molecular weight is 81.12. What's more, its IUPAC name is called Pent-4-enenitrile.

Physical properties about 4-Pentenenitrile are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.27; (6)ACD/BCF (pH 7.4): 3.27; (7)ACD/KOC (pH 5.5): 81.34; (8)ACD/KOC (pH 7.4): 81.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 24.852 cm³; (15)Molar Volume: 99.546 cm³; (16)Polarizability: 9.852×10^-24cm³; (17)Surface Tension: 27.702 dyne/cm; (18)Density: 0.815 g/cm³; (19)Flash Point: 46.207 °C; (20)Enthalpy of Vaporization: 37.814 kJ/mol; (21)Boiling Point: 140.934 °C at 760 mmHg; (22)Vapour Pressure: 5.994 mmHg at 25 °C.

Preparation of 4-Pentenenitrile: this chemical can be prepared by 4-bromo-but-1-ene with hydrocyanic acid; potassium salt. This reaction needs solvent ethane-1,2-diol at temperature of 100 °C. The reaction time is 2 hours.

Uses of 4-Pentenenitrile: it is used to produce other chemicals. For example, it can react with propan-1-ol to get pent-4-enimidic acid propyl ester. The reaction occurs with reagent HCl(gas) at temperature of -18 °C for 6 days. The yield is 58 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing and gloves. 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#CCC\C=C
(2) InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
(3) InChIKey: CFEYBLWMNFZOPB-UHFFFAOYSA-N