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CAS No.: | 916792-13-7 |
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Name: | 4-BROMO-2-FLUORO-5-METHYLBENZONITRILE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H5BrFN |
Molecular Weight: | 214.037 |
Synonyms: | 4-Bromo-2-fluoro-5-methylbenzonitrile; |
EINECS: | 1533716-785-6 |
Density: | 1.596 g/cm3 |
Boiling Point: | 260.329 °C at 760 mmHg |
Flash Point: | 111.243 °C |
PSA: | 23.79000 |
LogP: | 2.76828 |
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The Benzonitrile, 4-bromo-2-fluoro-5-methyl- the CAS number 916792-13-7 is also called 4-Bromo-2-fluoro-5-methylbenzonitrile. Its molecular formula is C8H5BrFN. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Benzonitrile, 4-bromo-2-fluoro-5-methyl- are: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.445; (4)ACD/LogD (pH 7.4): 3.445; (5)ACD/BCF (pH 5.5): 244.491; (6)ACD/BCF (pH 7.4): 244.491; (7)ACD/KOC (pH 5.5): 1782.892; (8)ACD/KOC (pH 7.4): 1782.892; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 43.777 cm3; (15)Molar Volume: 134.091 cm3; (16)Polarizability: 17.355×10-24cm3; (17)Surface Tension: 46.26 dyne/cm; (18)Enthalpy of Vaporization: 49.801 kJ/mol; (19)Vapour Pressure: 0.012 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(c(cc1Br)F)C#N
(2)InChI: InChI=1/C8H5BrFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
(3)InChIKey: AVBKISZUVMWQIA-UHFFFAOYAZ