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CAS No.: | 131747-41-6 |
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Name: | 2-(Trifluoromethyl)isonicotinic acid |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C7H4F3NO2 |
Molecular Weight: | 191.109 |
Synonyms: | 2-Trifluoromethyl-isonicotinic acid;4-pyridinecarboxylic acid, 2-(trifluoromethyl)-; |
Density: | 1.485 g/cm3 |
Melting Point: | 217-223℃ |
Boiling Point: | 338.881 °C at 760 mmHg |
Flash Point: | 158.75 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 50.19000 |
LogP: | 1.79860 |
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The 2-(Trifluoromethyl)isonicotinic acid, with the CAS registry number 131747-41-6, has the systematic name of 2-(trifluoromethyl)pyridine-4-carboxylic acid. It belongs to the following procuct categories: Pyridine series; Carboxylic Acids; Pyridines; Carboxylic Acids. And the molecular formula of this chemical is C7H4F3NO2.
The physical properties of 2-(Trifluoromethyl)isonicotinic acid are as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.03; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 50.19 Å2; (11)Index of Refraction: 1.475; (12)Molar Refractivity: 36.25 cm3; (13)Molar Volume: 128.6 cm3; (14)Polarizability: 14.37×10-24cm3; (15)Surface Tension: 38.5 dyne/cm; (16)Density: 1.484 g/cm3; (17)Flash Point: 158.8 °C; (18)Enthalpy of Vaporization: 61.46 kJ/mol; (19)Boiling Point: 338.9 °C at 760 mmHg; (20)Vapour Pressure: 3.71E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccn1)C(O)=O
(2)InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
(3)InChIKey: BZFGKBQHQJVAHS-UHFFFAOYAR