CAS No.129768-30-5,5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129768-30-5
Name:	5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
Article Data:	7

Formula:	C₇H₇F₃N₂O₂
Molecular Weight:	208.14
Synonyms:	Ethyl 3-(trifluoromethyl)pyrazole-5-carboxylate;
Density:	1.397 g/cm³
Melting Point:	95 °C
Boiling Point:	288.5 °C at 760 mmHg
Flash Point:	128.3 °C
Solubility:	Slightly soluble in water.
PSA:	54.98000
LogP:	1.60520

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Specification

The 1H-Pyrazole-3-carboxylicacid, 5-(trifluoromethyl)-, ethyl ester, with the CAS registry number of 129768-30-5, is also known as Ethyl 3-(trifluoromethyl)pyrazole-5-carboxylate. It belongs to the product category of Pharmacetical. Its molecular formula is C₇H₇F₃N₂O₂ and molecular weight is 208.14. What's more, its systematic name is Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.

Physical properties about the 1H-Pyrazole-3-carboxylicacid, 5-(trifluoromethyl)-, ethyl ester are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 15.74; (6)ACD/BCF (pH 7.4): 9.79; (7)ACD/KOC (pH 5.5): 249.69; (8)ACD/KOC (pH 7.4): 155.27; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 40.16 cm³; (15)Molar Volume: 148.8 cm³; (16)Surface Tension: 35.2 dyne/cm; (17)Density: 1.397 g/cm³; (18)Flash Point: 128.3 °C; (19)Enthalpy of Vaporization: 52.78 kJ/mol; (20)Boiling Point: 288.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00232 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1nnc(c1)C(F)(F)F
(2) InChI: InChI=1/C7H7F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
(3) InChIKey: AKFFNTKRAYWFRN-UHFFFAOYAH