CAS No.221313-10-6,METHYL6-(TRIFLUOROMETHYL)NICOTINATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	221313-10-6
Name:	METHYL6-(TRIFLUOROMETHYL)NICOTINATE
Article Data:	9

Formula:	C₈H₆F₃NO₂
Molecular Weight:	205.136
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;
Density:	1.331 g/cm³
Melting Point:	61-62°C
Boiling Point:	209.4 °C at 760 mmHg
Flash Point:	80.4 °C
Solubility:	Soluble in acetone. Insoluble in water.
PSA:	39.19000
LogP:	1.88700

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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