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497832-99-2

Basic Information
CAS No.: 497832-99-2
Name: 4-BROMO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE
Article Data: 4
Molecular Structure:
Molecular Structure of 497832-99-2 (4-BROMO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE)
Formula: C5H4BrF3N2
Molecular Weight: 228.999
Synonyms: 4-Bromo-1-methyl-3-trifluoromethylpyrazole;
EINECS: 1312995-182-4
Density: 1.82 g/cm3
Boiling Point: 200.4 °C at 760 mmHg
Flash Point: 75 °C
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 17.82000
LogP: 2.20140
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Specification

The 1H-Pyrazole,4-bromo-1-methyl-3-(trifluoromethyl)-, with the CAS registry number 497832-99-2, has the systematic name of 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole. It belongs to the following product categories: Pyrazole series; Halides; Pyrazoles & Triazoles; Pyrazoles & Triazoles; Building Blocks; Pyrazole. And the molecular formula of the chemical is C5H4BrF3N2.

The characteristics of 1H-Pyrazole,4-bromo-1-methyl-3-(trifluoromethyl)- are as followings: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.8; (6)ACD/BCF (pH 7.4): 6.8; (7)ACD/KOC (pH 5.5): 137.22; (8)ACD/KOC (pH 7.4): 137.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 37.56 cm3; (15)Molar Volume: 125.7 cm3; (16)Polarizability: 14.89×10-24cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 1.82 g/cm3; (19)Flash Point: 75 °C; (20)Enthalpy of Vaporization: 41.88 kJ/mol; (21)Boiling Point: 200.4 °C at 760 mmHg; (22)Vapour Pressure: 0.46 mmHg at 25°C.

Uses of 1H-Pyrazole,4-bromo-1-methyl-3-(trifluoromethyl)-: It be used to produce 4-bromo-1-methyl-3-trifluoromethyl-1H-pyrazole. This reaction will need reagent bromine and iron powder. The reaction time is 4 hours with temperature of 100°C, and the yield is about 65%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1nn(cc1Br)C
(2)InChI: InChI=1/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3
(3)InChIKey: TZAYNGPUOOUEAP-UHFFFAOYAG