2-(TRIFLUOROMETHYL)-PYRIDINE-4-CARBOXALDEHYDE

The 2-(Trifluoromethyl)-4-pyridinecarboxaldehyde, with the CAS registry number of 108338-20-1, is also known as 4-Pyridinecarboxaldehyde, 2-(trifluoromethyl)-. This chemical's molecular formula is C₇H₄F₃NO and molecular weight is 175.11. What's more, its systematic name is 2-(Trifluoromethyl)pyridine-4-carbaldehyde.

Physical properties about the 2-(Trifluoromethyl)-4-pyridinecarboxaldehyde are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.34; (6)ACD/BCF (pH 7.4): 5.34; (7)ACD/KOC (pH 5.5): 115.47; (8)ACD/KOC (pH 7.4): 115.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å²; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 36.07 cm³; (15)Molar Volume: 127.8 cm³; (16)Density: 1.369 g/cm³; (17)Flash Point: 67.7 °C; (18)Enthalpy of Vaporization: 42.46 kJ/mol; (19)Boiling Point: 188.4 °C at 760 mmHg; (20)Vapour Pressure: 0.601 mmHg at 25 °C.

Preparation: this chemical is prepared by (2-Trifluoromethyl-pyridin-4-yl)-methanol at ambient temperature. The reaction needs reagents DMSO, N,N'-Dicyclohexylcarbodiimide, H₃PO₄. The reaction time is 1.5 hours. The yield is about 69 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. During using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES:FC(F)(F)c1nccc(C=O)c1
(2) InChI:InChI=1/C7H4F3NO/c8-7(9,10)6-3-5(4-12)1-2-11-6/h1-4H
(3) InChIKey:CBHUHUQPLDWHIO-UHFFFAOYAA