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CAS No.: | 77532-90-2 |
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Name: | 2-CYANO-4-FLUOROBENZALDEHYDE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H4FNO |
Molecular Weight: | 149.124 |
Synonyms: | 5-fluoro-2-formylbenzonitrile;benzonitrile, 5-fluoro-2-formyl-;5-fluoro-2-formylbenzenecarbonitrile; |
Density: | 1.25 g/cm3 |
Melting Point: | 120-122 °C |
Boiling Point: | 286.3 °C at 760 mmHg |
Flash Point: | 126.9 °C |
PSA: | 40.86000 |
LogP: | 1.50988 |
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The Benzonitrile,5-fluoro-2-formyl-, with the CAS registry number 77532-90-2, has the systematic name and IUPAC name of 5-fluoro-2-formylbenzonitrile. It belongs to the product categories of Halide and Aldehyde. And the molecular formula of the chemical is C8H4FNO.
The characteristics of Benzonitrile,5-fluoro-2-formyl- are as followings: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.88; (6)ACD/BCF (pH 7.4): 3.88; (7)ACD/KOC (pH 5.5): 91.77; (8)ACD/KOC (pH 7.4): 91.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 36.4 cm3; (15)Molar Volume: 118.3 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 126.9 °C; (20)Enthalpy of Vaporization: 52.54 kJ/mol; (21)Boiling Point: 286.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00266 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1ccc(F)cc1C#N
(2)InChI: InChI=1/C8H4FNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,5H
(3)InChIKey: BCALQXIOWJBFIQ-UHFFFAOYAB