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| CAS No.: | 85148-26-1 |
|---|---|
| Name: | 3-Chloro-5-(trifluoromethyl)pyridine |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H3ClF3N |
| Molecular Weight: | 181.545 |
| Synonyms: | 3-Trifluoromethyl-5-chloropyridine; |
| EINECS: | 678-782-3 |
| Density: | 1.417 g/cm3 |
| Melting Point: | 131.5 °C |
| Boiling Point: | 145.967 °C at 760 mmHg |
| Flash Point: | 42.08 °C |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39-36 |
| PSA: | 12.89000 |
| LogP: | 2.75380 |
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Specification
The IUPAC name of 3-Chloro-5-(trifluoromethyl)pyridine is 3-chloro-5-(trifluoromethyl)pyridine. With the CAS registry number 85148-26-1, it is also named as 3-Trifluoromethyl-5-chloropyridine. The product's categories are Pharmacetical; Pyridine; Pyridine Series. In addition, its molecular formula is C6H3ClF3N and molecular weight is 181.54.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.223; (4)ACD/LogD (pH 7.4): 2.223; (5)ACD/BCF (pH 5.5): 28.798; (6)ACD/BCF (pH 7.4): 28.799; (7)ACD/KOC (pH 5.5): 385.683; (8)ACD/KOC (pH 7.4): 385.687; (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: 1.447; (14)Molar Refractivity: 34.219 cm3; (15)Molar Volume: 128.118 cm3; (16)Polarizability: 13.565×10-24cm3; (17)Surface Tension: 27.918 dyne/cm; (18)Density: 1.417 g/cm3; (19)Flash Point: 42.08 °C; (20)Melting Point: 131.5 °C; (21)Enthalpy of Vaporization: 36.72 kJ/mol; (22)Boiling Point: 145.967 °C at 760 mmHg; (23)Vapour Pressure: 5.985 mmHg at 25 °C.
Uses of 3-Chloro-5-(trifluoromethyl)pyridine: it can react with pyrrolidine to get 3-pyrrolidin-1-yl-5-trifluoromethyl-pyridine.
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This reaction will occur at temperature of 100 °C for 3 days. The yield is 100 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=NC=C1Cl)C(F)(F)F
(2)InChI: InChI=1S/C6H3ClF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
(3)InChIKey: OMRCXTBFBBWTDL-UHFFFAOYSA-N