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CAS No.: | 4254-02-8 |
---|---|
Name: | Cyclopentanecarbonitrile |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C6H9N |
Molecular Weight: | 95.1442 |
Synonyms: | Cyanocyclopentane;Cyclopentanenitrile;Cyclopentyl cyanide;1-Cyanocyclopentane; |
EINECS: | 224-229-2 |
Density: | 0.921 g/cm3 |
Melting Point: | -76 °C(lit.) |
Boiling Point: | 184.058 °C at 760 mmHg |
Flash Point: | 55.556 °C |
Appearance: | Clear colorless to faintly yellow liquid |
Hazard Symbols: | T |
Risk Codes: | 25-36/37/38 |
Safety: | 26-45 |
Transport Information: | UN 1992 3/PG 3 |
PSA: | 23.79000 |
LogP: | 1.70018 |
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Cyclopentanecarbonitrile is an organic compound with the formula C6H9N, and its systematic name is the same with the product name. With the CAS registry number 4254-02-8, it is also named as 1-Cyanocyclopentane. It belongs to the product categories of Aliphatics; Miscellaneous Reagents. Its EINECS number is 224-229-2. In addition, the molecular weight is 95.14. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light.
Physical properties of Cyclopentanecarbonitrile are: (1)ACD/LogP: 1.111; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.12; (6)ACD/BCF (pH 7.4): 4.12; (7)ACD/KOC (pH 5.5): 95.83; (8)ACD/KOC (pH 7.4): 95.83; (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: 1.449; (14)Molar Refractivity: 27.698 cm3; (15)Molar Volume: 103.255 cm3; (16)Polarizability: 10.981×10-24cm3; (17)Surface Tension: 33.29 dyne/cm; (18)Density: 0.921 g/cm3; (19)Flash Point: 55.556 °C; (20)Enthalpy of Vaporization: 42.03 kJ/mol; (21)Boiling Point: 184.058 °C at 760 mmHg; (22)Vapour Pressure: 0.75 mmHg at 25°C.
Preparation: this chemical can be prepared by dimethyl-dithiocarbamic acid 1-cyano-cyclopentyl ester at the temperature of 80 °C. This reaction will need reagents Bu3SnH, AIBN and solvent benzene with the reaction time of 5 hours. The yield is about 85%.
Uses of Cyclopentanecarbonitrile: it can be used to produce cyclopentanecarboxamide at the ambient temperature. It will need reagents 30% H2O2, 20% NaOH aq. and solvent CH2Cl2 with the reaction time of 70 min. This reaction will also need catalyst tetrabutylammonium hydrogen sulfate. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC1CCCC1
(2)Std. InChI: InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
(3)Std. InChIKey: SVPZJHKVRMRREG-UHFFFAOYSA-N