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| CAS No.: | 887583-90-6 |
|---|---|
| Name: | 4-BROMO-2-TRIFLUOROMETHYLPYRIDINE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H3BrF3N |
| Molecular Weight: | 225.996 |
| Synonyms: | 4-Bromo-2-(trifluoromethyl)pyridine;2-(Trifluoromethyl)-4-bromopyridine; |
| Density: | 1.707 g/cm3 |
| Boiling Point: | 167.399 °C at 760 mmHg |
| Flash Point: | 55.042 °C |
| PSA: | 12.89000 |
| LogP: | 2.86290 |
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Specification
The systematic name of 4-Bromo-2-trifluoromethylpyridine is 4-bromo-2-(trifluoromethyl)pyridine. With the CAS registry number 887583-90-6, it is also named as 2-(Trifluoromethyl)-4-bromopyridine. In addition, its molecular formula is C6H3BrF3N and molecular weight is 225.99.
The other characteristics of 4-Bromo-2-trifluoromethylpyridine can be summarized as: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 228; (8)ACD/KOC (pH 7.4): 228; (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: 1.471; (14)Molar Refractivity: 37.014 cm3; (15)Molar Volume: 132.353 cm3; (16)Polarizability: 14.674×10-24cm3; (17)Surface Tension: 29.758 dyne/cm; (18)Density: 1.707 g/cm3; (19)Flash Point: 55.042 °C; (20)Enthalpy of Vaporization: 38.726 kJ/mol; (21)Boiling Point: 167.399 °C at 760 mmHg; (22)Vapour Pressure: 2.248 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1ccnc(c1)C(F)(F)F
(2)InChI: InChI=1/C6H3BrF3N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
(3)InChIKey: QHLLEZOPZRBCOY-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H3BrF3N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
(5)Std. InChIKey: QHLLEZOPZRBCOY-UHFFFAOYSA-N