CAS No.111493-74-4,ETHYL 1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111493-74-4
Name:	ETHYL 1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE
Article Data:	7

Formula:	C₈H₉F₃N₂O₂
Molecular Weight:	222.167
Synonyms:	1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid ethyl ester;1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethylester;Ethyl 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylate;Ethyl1-methyl-3-trifluoromethyl-4-pyrazolecarboxylate;
Density:	1.35 g/cm³
Melting Point:	60-61°C
Boiling Point:	267.4 °C at 760 mmHg
Flash Point:	115.5 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
Safety:	26-36/37/39
PSA:	44.12000
LogP:	1.61560

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Specification

This chemical is called 1H-Pyrazole-4-carboxylicacid, 1-methyl-3-(trifluoromethyl)-, ethyl ester, and its systematic name is ethyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate. With the molecular formula of C₈H₉F₃N₂O₂, its molecular weight is 222.16. The CAS registry number of this chemical is 111493-74-4. Additionally, its product categories are Building Blocks; Pyrazole.

Other characteristics of the 1H-Pyrazole-4-carboxylicacid, 1-methyl-3-(trifluoromethyl)-, ethyl ester can be summarised as followings: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.53; (6)ACD/BCF (pH 7.4): 10.53; (7)ACD/KOC (pH 5.5): 187.69; (8)ACD/KOC (pH 7.4): 187.69; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 45.88 cm³; (15)Molar Volume: 164.5 cm³; (16)Polarizability: 18.19×10^-24cm³; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 115.5 °C; (20)Enthalpy of Vaporization: 50.54 kJ/mol; (21)Boiling Point: 267.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00816 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1c(nn(c1)C)C(F)(F)F
2.InChI: InChI=1/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
3.InChIKey: ZZEXDJGNURSJOF-UHFFFAOYAG