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| CAS No.: | 916792-09-1 |
|---|---|
| Name: | 2-BROMO-4-FLUORO-6-METHYLBENZONITRILE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H5BrFN |
| Molecular Weight: | 214.037 |
| Synonyms: | Benzonitrile,2-broMo-4-fluoro-6-Methyl- |
| EINECS: | 200-589-5 |
| Density: | 1.59 g/cm3 |
| Boiling Point: | 283.7 °C at 760 mmHg |
| Flash Point: | 125.4 °C |
| PSA: | 23.79000 |
| LogP: | 2.76828 |
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Specification
The Benzonitrile,2-bromo-4-fluoro-6-methyl-, with CAS registry number 916792-09-1, has the systematic name of 2-bromo-4-fluoro-6-methyl-benzonitrile. Besides this, it is also called benzonitrile, 2-bromo-4-fluoro-6-methyl-. And the chemical formula of this chemical is C8H5BrFN.
Physical properties of Benzonitrile,2-bromo-4-fluoro-6-methyl-: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 23.79 Å2; (9)Index of Refraction: 1.566; (10)Molar Refractivity: 43.77 cm3; (11)Molar Volume: 134 cm3; (12)Polarizability: 17.35×10-24cm3; (13)Surface Tension: 46.2 dyne/cm; (14)Enthalpy of Vaporization: 52.26 kJ/mol; (15)Vapour Pressure: 0.00312 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(cc(c1C#N)Br)F
(2)InChI: InChI=1/C8H5BrFN/c1-5-2-6(10)3-8(9)7(5)4-11/h2-3H,1H3
(3)InChIKey: JHKAGGIPLGOTCY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H5BrFN/c1-5-2-6(10)3-8(9)7(5)4-11/h2-3H,1H3
(5)Std. InChIKey: JHKAGGIPLGOTCY-UHFFFAOYSA-N