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| CAS No.: | 590371-38-3 |
|---|---|
| Name: | 3-(TRIFLUOROMETHYL)ISONICOTINIC ACID |
| Molecular Structure: | |
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| Formula: | C7H4F3NO2 |
| Molecular Weight: | 191.11 |
| Synonyms: | 3-(Trifluoromethyl)isonicotinic acid; |
| Density: | 1.484 g/cm3 |
| Melting Point: | 205-207 °C (decomp)(Solv: ethyl acetate (141-78-6); hexane (110-54-3)) |
| Boiling Point: | 352.3 °C at 760 mmHg |
| Flash Point: | 166.9 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 50.19000 |
| LogP: | 1.79860 |
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Specification
The CAS register number of 3-(Trifluoromethyl)isonicotinic acid is 590371-38-3. It also can be called as 4-Pyridinecarboxylicacid, 3-(trifluoromethyl)- and the systematic name about this chemical is 3-(trifluoromethyl)pyridine-4-carboxylic acid. The molecular formula about this chemical is C7H4F3NO2 and molecular weight is 191.11.
Physical properties about 3-(Trifluoromethyl)isonicotinic acid are: (1)ACD/LogP: 1.51; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 1; (5)Polar Surface Area: 50.19Å2; (6)Index of Refraction: 1.475; (7)Molar Refractivity: 36.25 cm3; (8)Molar Volume: 128.6 cm3; (9)Polarizability: 14.37x10-24cm3; (10)Surface Tension: 38.5 dyne/cm; (11)Enthalpy of Vaporization: 63.02 kJ/mol; (12)Boiling Point: 352.3 °C at 760 mmHg; (13)Vapour Pressure: 1.43E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cncc(c1C(=O)O)C(F)(F)F
(2)InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-3-11-2-1-4(5)6(12)13/h1-3H,(H,12,13)
(3)InChIKey: FBOSFEOQEZQFOC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-11-2-1-4(5)6(12)13/h1-3H,(H,12,13)
(5)Std. InChIKey: FBOSFEOQEZQFOC-UHFFFAOYSA-N