4-CYANO-1-BUTYNE

The 4-Pentynenitrile, with the CAS registry number 19596-07-7, is also known as 4-Cyano-1-butyne. Its molecular formula is C₅H₅N and its molecular weight is 79.10. Additionally, its IUPAC name is pent-4-ynenitrile.

Other characteristics of the 4-Pentynenitrile can be summarised as followings: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.19; (8)ACD/KOC (pH 7.4): 33.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 22.95 cm³; (15)Molar Volume: 88.2 cm³; (16)Polarizability: 9.09 ×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.896 g/cm³; (19)Flash Point: 55.4 °C; (20)Enthalpy of Vaporization: 40.54 kJ/mol; (21)Boiling Point: 169 °C at 760 mmHg; (22)Vapour Pressure: 1.58 mmHg at 25°C.

Production method of the 4-Pentynenitrile: It could be obtained by the reactants of toluene-4-sulfonic acid but-3-ynyl ester and hydrocyanic acid; sodium salt. This reaction needs the solvent of dimethylsulfoxide. The yield is 89 %. In addition, the reaction temperature is 70 °C and the reaction time is 30 minutes.

Uses of the 4-Pentynenitrile: It could be used to produce deca-4,6-diynedinitrile. This reaction needs the reagent of DABCO, ethyl bromoacetate, CuI, the catalyst of PdCl₂(PPh₃)₂, and the solvent of tetrahydrofuran. The yield is 99 %. In addition, this reaction should be taken at the temperature of 20 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure: 
1.SMILES: N#CCCC#C
2.InChI: InChI=1/C5H5N/c1-2-3-4-5-6/h1H,3-4H2
3.InChIKey: VMUWIDHKAIGONP-UHFFFAOYAQ