-
Name
METHYL6-(TRIFLUOROMETHYL)NICOTINATE
- EINECS
- CAS No. 221313-10-6
- Article Data9
- CAS DataBase
- Density 1.331 g/cm3
- Solubility Soluble in acetone. Insoluble in water.
- Melting Point 61-62°C
- Formula C8H6F3NO2
- Boiling Point 209.4 °C at 760 mmHg
- Molecular Weight 205.136
- Flash Point 80.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6-Trifluoromethylpyridine-3-carboxylicacid methyl ester;methyl 6-(trifluoromethyl)pyridine-3-carboxylate;3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-, methyl ester;6-(Trifluoromethyl)nicotinic Acid Methyl Ester;Methyl 2-(trifluoromethyl)-5-pyridinecarboxylate;Methyl 6-trifluoromethylnicotinate;
- PSA 39.19000
- LogP 1.88700
Methyl 6-(trifluoromethyl)nicotinate Specification
The Methyl 6-(trifluoromethyl)nicotinate, with the CAS registry number 221313-10-6, has the systematic name of methyl 6-(trifluoromethyl)pyridine-3-carboxylate. And the molecular formula of the chemical is C8H6F3NO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.04; (6)ACD/BCF (pH 7.4): 15.04; (7)ACD/KOC (pH 5.5): 242.27; (8)ACD/KOC (pH 7.4): 242.27; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 41.09 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 16.29×10-24cm3; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 1.331 g/cm3; (19)Flash Point: 80.4 °C; (20)Enthalpy of Vaporization: 44.57 kJ/mol; (21)Boiling Point: 209.4 °C at 760 mmHg; (22)Vapour Pressure: 0.203 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ncc(C(=O)OC)cc1
(2)InChI: InChI=1/C8H6F3NO2/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11/h2-4H,1H3
(3)InChIKey: NEATXKNYTRXHQL-UHFFFAOYAQ
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