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CAS No.: | 505084-58-2 |
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Name: | 2-Chloro-5-(trifluoromethyl)isonicotinic acid 97% |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H3ClF3NO2 |
Molecular Weight: | 225.555 |
Synonyms: | 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylic acid;6-Chloro-2-(trifluoromethyl)nicotinic acid;6-chloro-2-(trifluoromethyl)pyridine-3-carboxylic acid; |
Density: | 1.604 g/cm3 |
Melting Point: | 185-186°C |
Boiling Point: | 281.673 °C at 760 mmHg |
Flash Point: | 124.151 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
PSA: | 50.19000 |
LogP: | 2.45200 |
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The 4-Pyridinecarboxylicacid, 2-chloro-5-(trifluoromethyl)-, with the CAS registry number 505084-58-2, has the systematic name of 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylic acid. It belongs to the product categories of Carboxylic Acids and Pyridines. And the molecular formula of the chemical is C7H3ClF3NO2.
The characteristics of 4-Pyridinecarboxylicacid, 2-chloro-5-(trifluoromethyl)- are as followings: (1)ACD/LogP: 0.84; (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; (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: 1.497; (12)Molar Refractivity: 41.149 cm3; (13)Molar Volume: 140.648 cm3; (14)Polarizability: 16.313×10-24cm3; (15)Surface Tension: 41.335 dyne/cm; (16)Density: 1.604 g/cm3; (17)Flash Point: 124.151 °C; (18)Enthalpy of Vaporization: 54.975 kJ/mol; (19)Boiling Point: 281.673 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(nc(Cl)cc1)C(F)(F)F
(2)InChI: InChI=1/C7H3ClF3NO2/c8-4-2-1-3(6(13)14)5(12-4)7(9,10)11/h1-2H,(H,13,14)
(3)InChIKey: UDYRRHUXOXTWBD-UHFFFAOYAM