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4-Pentynenitrile

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Name

4-Pentynenitrile

EINECS N/A
CAS No. 19596-07-7 Density 0.896 g/cm3
PSA 23.79000 LogP 0.92338
Solubility N/A Melting Point 59-61℃
Formula C5H5N Boiling Point 169 °C at 760 mmHg
Molecular Weight 79.1014 Flash Point 55.4 °C
Transport Information UN 3275 Appearance N/A
Safety 16-26-36 Risk Codes 10-20/21/22-36/37/38
Molecular Structure Molecular Structure of 19596-07-7 (4-CYANO-1-BUTYNE) Hazard Symbols R10-20/21/22-36/37/38:;
Synonyms

1-Cyano-3-butyne;4-Cyano-1-butyne;

Article Data 4

4-Pentynenitrile Specification

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.

The 4-Pentynenitrile could be obtained by the reactants of toluene-4-sulfonic acid but-3-ynyl ester and hydrocyanic acid; sodium salt

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.

The 4-Pentynenitrile could be used to produce deca-4,6-diynedinitrile

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

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