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| CAS No.: | 211122-40-6 |
|---|---|
| Name: | 5-Bromo-2-chloro-3-(trifluoromethyl)pyridine |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H2BrClF3N |
| Molecular Weight: | 260.43899 |
| Synonyms: | RB1087 |
| Density: | 1.805 g/cm3 |
| Boiling Point: | 210.17 °C at 760 mmHg |
| Flash Point: | 80.908 °C |
| PSA: | 12.89000 |
| LogP: | 3.51630 |
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Specification
With the CAS registry number 211122-40-6, the IUPAC name of 5-Bromo-2-chloro-3-(trifluoromethyl)pyridine is 5-bromo-2-chloro-3-(trifluoromethyl)pyridine. In addition, its molecular formula is C6H2BrClF3N and molecular weight is 260.43899.
The other characteristics of 5-Bromo-2-chloro-3-(trifluoromethyl)pyridine can be summarized as: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.985; (4)ACD/LogD (pH 7.4): 2.985; (5)ACD/BCF (pH 5.5): 109.338; (6)ACD/BCF (pH 7.4): 109.338; (7)ACD/KOC (pH 5.5): 1002.221; (8)ACD/KOC (pH 7.4): 1002.221; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 41.909 cm3; (15)Molar Volume: 144.303 cm3; (16)Polarizability: 16.614×10-24cm3; (17)Surface Tension: 32.669 dyne/cm; (18)Density: 1.805 g/cm3; (19)Flash Point: 80.908 °C; (20)Enthalpy of Vaporization: 42.824 kJ/mol; (21)Boiling Point: 210.17 °C at 760 mmHg; (22)Vapour Pressure: 0.282 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(cnc(c1C(F)(F)F)Cl)Br
(2)InChI: InChI=1/C6H2BrClF3N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
(3)InChIKey: KPIJBKHHJXXREK-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C6H2BrClF3N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
(5)Std. InChIKey: KPIJBKHHJXXREK-UHFFFAOYSA-N