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| CAS No.: | 502496-34-6 |
|---|---|
| Name: | 4-BROMO-2-FLUORO-6-NITROTOLUENE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H5BrFNO2 |
| Molecular Weight: | 234.025 |
| Synonyms: | 4-BROMO-2-FLUORO-6-NITROTOLUENE;5-bromo-1-fluoro-2-methyl-3-nitrobenzene;5-Bromo-3-fluoro-2-methylnitrobenzene |
| Density: | 1.696g/cm3 |
| Boiling Point: | 261.7 °C at 760 mmHg |
| Flash Point: | 112.1 °C |
| Hazard Symbols: |
 Xn
 Xi
|
| PSA: | 45.82000 |
| LogP: | 3.32800 |
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Specification
The 4-Bromo-2-fluoro-6-nitrotoluene with cas registry number of 502496-34-6, is also named 5-bromo-1-fluoro-2-methyl-3-nitrobenzene .
Physical properties of 4-Bromo-2-fluoro-6-nitrotoluene : (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 98.52; (6)ACD/BCF (pH 7.4): 98.52; (7)ACD/KOC (pH 5.5): 930.23; (8)ACD/KOC (pH 7.4): 930.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 45.3 cm3; (15)Molar Volume: 137.9 cm3; (16)Polarizability: 17.96×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Enthalpy of Vaporization: 47.93 kJ/mol; (19)Vapour Pressure: 0.0185 mmHg at 25°C.
You can still convert the following datas into molecular structure:(1)SMILES:Fc1c(c(cc(Br)c1)[N+]([O-])=O)C; (2)InChI:InChI=1/C7H5BrFNO2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,1H3; (3)InChIKey:QZUIGBPWEFMEEV-UHFFFAOYAQ; (4)Std. InChI:InChI=1S/C7H5BrFNO2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,1H3; (5)Std. InChIKey:QZUIGBPWEFMEEV-UHFFFAOYSA-N .