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3,5-Bis(trifluoromethyl)nitrobenzene

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Name

3,5-Bis(trifluoromethyl)nitrobenzene

EINECS 206-336-6
CAS No. 328-75-6 Density 1.539 g/cm3
PSA 45.82000 LogP 4.15560
Solubility N/A Melting Point N/A
Formula C8H3F6NO2 Boiling Point 203 °C at 760 mmHg
Molecular Weight 259.108 Flash Point 77.8 °C
Transport Information N/A Appearance Clear yellow liquid
Safety 26-36/37/39-24/25-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 328-75-6 (3,5-Bis(trifluoromethyl)nitrobenzene) Hazard Symbols IrritantXi
Synonyms

m-Xylene, a,a,a,a',a',a'-hexafluoro-5-nitro- (8CI);1,3-Bis(trifluoromethyl)-5-nitrobenzene;1-Nitro-3,5-bis(trifluoromethyl)benzene;3,5-Bis(trifluoromethyl)nitrobenzene;3,5-Di(trifluoromethyl)nitrobenzene;

Article Data 7

3,5-Bis(trifluoromethyl)nitrobenzene Specification

The Benzene,1-nitro-3,5-bis(trifluoromethyl)-, with the CAS registry number 328-75-6, is also known as 3,5-Bis(trifluoromethyl)nitrobenzene. It belongs to the product categories of Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 206-336-6. This chemical's molecular formula is C8H3F6NO2 and formula weight is 259.11. What's more, its IUPAC name is 1-nitro-3,5-bis(trifluoromethyl)benzene. 

Physical properties of Benzene,2,4-dibromo-1-methoxy- are: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 305.16; (4)ACD/KOC (pH 5.5): 2089.45; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82 Å2; (9)Index of Refraction: 1.421; (10)Molar Refractivity: 42.75 cm3; (11)Molar Volume: 168.2 cm3; (12)Surface Tension: 25.2 dyne/cm; (13)Density: 1.539 g/cm3; (14)Flash Point: 77.8 °C; (15)Enthalpy of Vaporization: 42.13 kJ/mol; (16)Boiling Point: 203 °C at 760 mmHg; (17)Vapour Pressure: 0.405 mmHg at 25°C.

Uses of Benzene,1-nitro-3,5-bis(trifluoromethyl)-: it can be used to produce (2-nitro-4,6-bis-trifluoromethyl-phenyl)-acetic acid ethyl ester at the temperature of -5 - 0°C. It will need reagent potassium t-butoxide and solvent dimethylformamide. It is a reaction of alkylation. The yield is about 56%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When using it, you should wear suitable protective clothing, gloves and eye/face protection. You should avoid contact with skin and eyes. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
(2)InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
(3)InChIKey: GMUWJDVVXLBMEZ-UHFFFAOYSA-N

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