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Name |
1-Cyclopentene-1-carbonitrile |
EINECS | N/A |
CAS No. | 3047-38-9 | Density | 0.97 g/cm3 |
PSA | 23.79000 | LogP | 1.62028 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H7N | Boiling Point | 170.8 °C at 760 mmHg |
Molecular Weight | 93.1283 | Flash Point | 56.5 °C |
Transport Information | UN 3276 | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-Cyano-1-cyclopentene;1-Cyclopentenyl cyanide;1-Cyanocyclopentene;cyclopent-1-ene-1-carbonitrile;1-Cyclopentenecarbonitrile;cyclopent-1-ene-1-carbonitrile; |
Article Data | 2 |
The 1-Cyclopentene-1-carbonitrile, with the CAS registry number 3047-38-9, has the systematic name of cyclopent-1-ene-1-carbonitrile. It is also called cyclopentene-1-carbonitrile, and belongs to the product categories of Nitro/Nitriles. And the molecular formula of the chemical is C6H7N.
The characteristics of 1-Cyclopentene-1-carbonitrile are as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.44; (6)ACD/BCF (pH 7.4): 5.44; (7)ACD/KOC (pH 5.5): 116.94; (8)ACD/KOC (pH 7.4): 116.94; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 27.4 cm3; (15)Molar Volume: 95.8 cm3; (16)Polarizability: 10.86×10-24cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 56.5 °C; (20)Enthalpy of Vaporization: 40.72 kJ/mol; (21)Boiling Point: 170.8 °C at 760 mmHg; (22)Vapour Pressure: 1.44 mmHg at 25°C.
Preparation of 1-Cyclopentene-1-carbonitrile: This chemical can be prepared by 1-bromo-cyclopentene and hydrocyanic acid; potassium salt. The reaction time is 8 hours with temperature of 45°C, and the yield is about 70%.
Uses of 1-Cyclopentene-1-carbonitrile: It can react with 4-iodo-benzoic acid ethyl ester to produce 4-(2-cyano-cyclopent-2-enyl)-benzoic acid ethyl ester. This reaction will need reagent KOAc and n-Bu4NCl, catalyst Pd(OAc)2, and the menstruum dimethylformamide. The reaction time is 18 hours with temperature of 80°C, and the yield is about 51%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#C/C1=C/CCC1
(2)InChI: InChI=1/C6H7N/c7-5-6-3-1-2-4-6/h3H,1-2,4H2
(3)InChIKey: XBVZRFXCDCYXAX-UHFFFAOYAT