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CAS No.: | 95882-33-0 |
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Name: | 3-CYCLOPENTYL-3-OXO-PROPIONITRILE |
Molecular Structure: | |
Formula: | C8H11NO |
Molecular Weight: | 137.181 |
Synonyms: | 3-Cyclopentyl-3-oxopropanenitrile;3-Cyclopentyl-3-oxopropionitrile;b-Oxocyclopentanepropanenitrile; |
Density: | 1.056 g/cm3 |
Boiling Point: | 229.5 °C at 760 mmHg |
Flash Point: | 92.6 °C |
PSA: | 40.86000 |
LogP: | 1.65938 |
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The Cyclopentanepropanenitrile,b-oxo-, with the CAS registry number 95882-33-0, is also known as 3-Cyclopentyl-3-oxopropionitrile. This chemical's molecular formula is C8H11NO and molecular weight is 137.18. What's more, its IUPAC name and systematic name are the same which is called 3-Cyclopentyl-3-oxopropanenitrile.
Physical properties about Cyclopentanepropanenitrile,b-oxo-: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.45; (6)ACD/BCF (pH 7.4): 2.44; (7)ACD/KOC (pH 5.5): 66.04; (8)ACD/KOC (pH 7.4): 65.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 36.81 cm3; (15)Molar Volume: 129.8 cm3; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.056 g/cm3; (18)Flash Point: 92.6 °C; (19)Enthalpy of Vaporization: 46.61 kJ/mol; (20)Boiling Point: 229.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0693 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CC#N)C1CCCC1
(2) InChI: InChI=1/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
(3) InChIKey: FOCJXECLIBAZSA-UHFFFAOYAP