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| CAS No.: | 537013-52-8 |
|---|---|
| Name: | 4-Chloro-2,6-difluorobenzyl bromide |
| Molecular Structure: | |
 |
|
| Formula: | C7H4BrClF2 |
| Molecular Weight: | 241.46 |
| Synonyms: | 4-CHLORO-2,6-DIFLUOROBENZYL BROMIDE;2-(Bromomethyl)-5-chloro-1,3-difluorobenzene |
| Density: | 1.733 g/cm3 |
| Boiling Point: | 210.7 °C at 760 mmHg |
| Flash Point: | 81.2 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22 |
| PSA: | 0.00000 |
| LogP: | 3.51310 |
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Specification
This chemical is called 4-Chloro-2,6-difluorobenzyl bromide, and its systematic name is 2-(bromomethyl)-5-chloro-1,3-difluorobenzene. With the molecular formula of C7H4BrClF2, its molecular weight is 241.46. The CAS registry number of this chemical is 537013-52-8.
Other characteristics of the 4-Chloro-2,6-difluorobenzyl bromide can be summarised as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.37; (6)ACD/BCF (pH 7.4): 75.37; (7)ACD/KOC (pH 5.5): 767.94; (8)ACD/KOC (pH 7.4): 767.94; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 43.78 cm3; (15)Molar Volume: 139.2 cm3; (16)Polarizability: 17.35×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.733 g/cm3; (19)Flash Point: 81.2 °C; (20)Enthalpy of Vaporization: 42.87 kJ/mol; (21)Boiling Point: 210.7 °C at 760 mmHg; (22)Vapour Pressure: 0.276 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1c(c(F)cc(Cl)c1)CBr
2.InChI: InChI=1/C7H4BrClF2/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
3.InChIKey: KYKUEAHGMDKVLF-UHFFFAOYAQ
4.Std. InChI: InChI=1S/C7H4BrClF2/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
5.Std. InChIKey: KYKUEAHGMDKVLF-UHFFFAOYSA-N