CAS No.112055-34-2,ETHYL 2-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112055-34-2
Name:	ETHYL 2-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLATE
Article Data:	11

Formula:	C₁₃H₁₁F₃N₂O₂
Molecular Weight:	284.238
Synonyms:	1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylicacid ethyl ester;
Density:	1.3g/cm³
Boiling Point:	355 °C at 760 mmHg
Flash Point:	168.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	44.12000
LogP:	3.06780

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Specification

The Ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate, with cas registry number 112055-34-2, has the systematic name of ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate. And it is also called 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(trifluoromethyl)-, ethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 318.55; (6)ACD/BCF (pH 7.4): 318.55; (7)ACD/KOC (pH 5.5): 2154.66; (8)ACD/KOC (pH 7.4): 2154.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 66.56 cm³; (15)Molar Volume: 217.3 cm³; (16)Polarizability: 26.39×10^-24cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Enthalpy of Vaporization: 60.01 kJ/mol; (19)Vapour Pressure: 3.23E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2c(cnn2c1ccccc1)C(=O)OCC
(2)InChI: InChI=1/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(3)InChIKey: ZJGRCTISRZQYRY-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(5)Std. InChIKey: ZJGRCTISRZQYRY-UHFFFAOYSA-N