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CAS No.: | 96220-13-2 |
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Name: | 3-(3-furyl)-3-oxopropanenitrile |
Molecular Structure: | |
Formula: | C7H5NO2 |
Molecular Weight: | 135.122 |
Synonyms: | 3-Oxo-3-(3-furanyl)propanenitrile;3-Furan-3-yl-3-oxopropanenitrile; |
Density: | 1.188 g/cm3 |
Melting Point: | 82-84 °C |
Boiling Point: | 276.3 °C at 760 mmHg |
Flash Point: | 120.9 °C |
PSA: | 54.00000 |
LogP: | 1.37598 |
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The 3-Furanpropanenitrile, b-oxo-, with the CAS registry number 96220-13-2, is also known as 3-(3-Furyl)-3-oxopropanenitrile. This chemical's molecular formula is C7H5NO2 and molecular weight is 135.12. What's more, its systematic name is 3-Furan-3-yl-3-oxopropanenitrile.
Physical properties of 3-Furanpropanenitrile, b-oxo- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 27.32; (7)ACD/KOC (pH 7.4): 12.77; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 54 Å2; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 33.12 cm3; (14)Molar Volume: 113.6 cm3; (15)Polarizability: 13.13×10-24 cm3; (16)Surface Tension: 45.1 dyne/cm; (17)Density: 1.188 g/cm3; (18)Flash Point: 120.9 °C; (19)Enthalpy of Vaporization: 51.48 kJ/mol; (20)Boiling Point: 276.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00484 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC#N)c1ccoc1
(2)InChI: InChI=1/C7H5NO2/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
(3)InChIKey: RHKYZLXNMLUVRO-UHFFFAOYAI