CAS No.19968-17-3,4-BROMO-3-TRIFLUOROMETHYL-1H-PYRAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	19968-17-3
Name:	4-BROMO-3-TRIFLUOROMETHYL-1H-PYRAZOLE

Formula:	C₄H₂BrF₃N₂
Molecular Weight:	214.97
Synonyms:	Pyrazole, 4-bromo-3-(trifluoromethyl)-(8CI);
Density:	1.942 g/cm³
Melting Point:	105-107℃
Boiling Point:	235.3 °C at 760 mmHg
Flash Point:	96.1 °C
Hazard Symbols:	C,Xi
Risk Codes:	25
Safety:	45
PSA:	28.68000
LogP:	2.19100

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Specification

The CAS register number of 1H-Pyrazole,4-bromo-3-(trifluoromethyl)- is 19968-17-3. It also can be called as 4-Bromo-3-(trifluoromethyl)-1H-pyrazole and the IUPAC name about this chemical is 4-bromo-5-(trifluoromethyl)-1H-pyrazole. The molecular formula about this chemical is C₄H₂BrF₃N₂and the molecular weight is 214.97. It belongs to the Building Blocks; Pyrazole and so on.

Physical properties about 1H-Pyrazole,4-bromo-3-(trifluoromethyl)- are: (1)ACD/LogP: 1.55; (2)ACD/LogD (pH 5.5): 1.55; (3)ACD/LogD (pH 7.4): 1.54; (4)ACD/BCF (pH 5.5): 8.84; (5)ACD/BCF (pH 7.4): 8.72; (6)ACD/KOC (pH 5.5): 165.58; (7)ACD/KOC (pH 7.4): 163.44; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 17.82Å²; (11)Index of Refraction: 1.48; (12)Molar Refractivity: 31.44 cm³; (13)Molar Volume: 110.6 cm³; (14)Polarizability: 12.46x10^-24cm³; (15)Surface Tension: 34.7 dyne/cm ; (16)Flash Point: 96.1 °C; (17)Enthalpy of Vaporization: 45.29 kJ/mol; (18)Boiling Point: 235.3 °C at 760 mmHg; (19)Vapour Pressure: 0.0774 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1c(Br)cnn1
(2)InChI: InChI=1/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
(3)InChIKey: JTHNMRUVJDWVMJ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
(5)Std. InChIKey: JTHNMRUVJDWVMJ-UHFFFAOYSA-N