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CAS No.: | 14918-21-9 |
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Name: | 5-CYANO-1-PENTYNE |
Molecular Structure: | |
Formula: | C6H7N |
Molecular Weight: | 93.1283 |
Synonyms: | 5-Cyano-1-pentyne;5-Hexyne-1-nitrile;5-Hexynonitrile; |
Density: | 0.889 g/cm3 |
Boiling Point: | 152.516 °C at 760 mmHg |
Flash Point: | 42.222 °C |
Solubility: | Miscible with water. |
Appearance: | clear colourless to amber liquid |
Hazard Symbols: | Xn |
Risk Codes: | 10-20/21/22-36/37/38 |
Safety: | 16-23-26-28-36/37/39 |
PSA: | 23.79000 |
LogP: | 1.31348 |
This chemical is called 5-Hexynenitrile, and its CAS registry number is 14918-21-9. With the molecular formula of C6H7N, its molecular weight is 93.13. In addition, this chemical should be sealed in the cool and dry place, away from oxides and heat.
Other characteristics of the 5-Hexynenitrile can be summarised as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.792; (4)ACD/LogD (pH 7.4): 0.792; (5)ACD/BCF (pH 5.5): 2.356; (6)ACD/BCF (pH 7.4): 2.356; (7)ACD/KOC (pH 5.5): 64.268; (8)ACD/KOC (pH 7.4): 64.268; (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: 1.44; (14)Molar Refractivity: 27.588 cm3; (15)Molar Volume: 104.724 cm3; (16)Polarizability: 10.937×10-24cm3; (17)Surface Tension: 36.924 dyne/cm; (18)Density: 0.889 g/cm3; (19)Flash Point: 42.222 °C; (20)Enthalpy of Vaporization: 38.933 kJ/mol; (21)Boiling Point: 152.516 °C at 760 mmHg; (22)Vapour Pressure: 3.482 mmHg at 25°C.
Uses of this chemical: The 5-Hexynenitrile could react with 3-bromo-pyridine, and obtain the 6-(3-pyridinyl)-5-hexynenitrile. This reaction needs the reagents of Et3N, <(C6H5)3P>2PdCl2, cuprous iodide, and the solvent of CH2Cl2. The yield is 79 %. In addition, this reaction should be taken for 12 hours with the heating.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating 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: C#CCCCC#N
2.InChI: InChI=1/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
3.InChIKey: JZYKFLLRVPPISG-UHFFFAOYAU