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| CAS No.: | 436799-33-6 |
|---|---|
| Name: | 3-Bromo-5-(trifluoromethyl)pyridine |
| Molecular Structure: | |
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| Formula: | C6H3BrF3N |
| Molecular Weight: | 225.996 |
| Synonyms: | 3-Bromo-5-(trifluoromethyl)pyridine |
| EINECS: | 626-819-9 |
| Density: | 1.707 g/cm3 |
| Melting Point: | 44-46 °C |
| Boiling Point: | 165.954 °C at 760 mmHg |
| Flash Point: | 54.167 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi,  T
|
| Risk Codes: | 25-36/37/38 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 12.89000 |
| LogP: | 2.86290 |
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Specification
The IUPAC name of 3-Bromo-5-(trifluoromethyl)pyridine is 3-bromo-5-(trifluoromethyl)pyridine. With the CAS registry number 436799-33-6, it is also named as 5-Trifluoromethyl-3-bromopyridine. The product's categories are Pyridine Series; Halides; Pyridines; Pyridine; C6Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. Besides, it is white to light yellow crystal powder, which should be stored in sealed, cool, dry place. In addition, its molecular formula is C6H3BrF3N and molecular weight is 225.99.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.25; (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): 20; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 297; (8)ACD/KOC (pH 7.4): 297; (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: 54.167 °C; (20)Melting point: 44-46 °C; (21)Enthalpy of Vaporization: 38.589 kJ/mol; (22)Boiling Point: 165.954 °C at 760 mmHg; (23)Vapour Pressure: 2.404 mmHg at 25 °C.
Preparation of 3-Bromo-5-(trifluoromethyl)pyridine: this chemical can be prepared by the reaction of 3-bromo-5-iodo-pyridine with Trifluoromethyltrimethylsilane.
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This reaction needs KF, CuI, dimethylformamide and 1-methyl-pyrrolidin-2-one at temperature of 25 °C. The reaction time is 6 hours. The yield is 48 %.
Uses of 3-Bromo-5-(trifluoromethyl)pyridine: it can react with carbon dioxide to get 5-trifluoromethyl-nicotinic acid.
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This reaction needs lithium tributylmagnesiate and toluene at temperature of -75 °C for 15 min. The yield is 33 %.
When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed. It also irritates to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=NC=C1Br)C(F)(F)F
(2)InChI: InChI=1S/C6H3BrF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
(3)InChIKey: HEDHNDVPKRVQPN-UHFFFAOYSA-N