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CAS No.: | 90446-25-6 |
---|---|
Name: | 4-(Difluoromethoxy)benzonitrile |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C8H5F2NO |
Molecular Weight: | 169.131 |
Synonyms: | 4-(Difluoromethoxy)benzonitrile; |
Density: | 1.26g/cm3 |
Melting Point: | 40-42°C |
Boiling Point: | 244.6 °C at 760 mmHg |
Flash Point: | 101.7 °C |
Hazard Symbols: | T |
PSA: | 33.02000 |
LogP: | 2.15968 |
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The 4-(Difluoromethoxy)benzonitrile, with CAS registry number 90446-25-6, has the systematic name of 4-(difluoromethoxy)benzonitrile. Besides this, it is also called Art-Chem-BB B018635. And the chemical formula of this chemical is C8H5F2NO.
Physical properties of 4-(Difluoromethoxy)benzonitrile: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.28; (6)ACD/BCF (pH 7.4): 21.28; (7)ACD/KOC (pH 5.5): 310.59; (8)ACD/KOC (pH 7.4): 310.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 37.9 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 15.02×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Enthalpy of Vaporization: 48.16 kJ/mol; (19)Vapour Pressure: 0.0302 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)Oc1ccc(C#N)cc1
(2)InChI: InChI=1/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
(3)InChIKey: OGMOYCCCAFJQKI-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
(5)Std. InChIKey: OGMOYCCCAFJQKI-UHFFFAOYSA-N