1-bromo-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9535
• Molecular Formular: C8H3BrF6
• Molecular Mass: 293.0038392
• Monoisotopic Mass: 291.93223142
• SMILES: c1(cc(cc(c1)Br)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
• InChIKey: CSVCVIHEBDJTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)bromobenzene; 5-Bromo-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; 1,3-Bis(trifluoromethyl)-5-bromobenzene 99%; 1-Bromo-3,5-bis(trifluoromethyl)benzene; 3,5-Bis(trifluoromethyl)bromobenzene; 1,3-Bis(trifluoromethyl)-5-bromobenzene; 1-Bromo-3,5-bis(trifluoromethyl)benzene; 1-Bromo-3,5-bis(trifluoromethyl)benzene; 1-溴-3,5-二(三氟甲基)苯; 3,5-双(三氟甲基)溴苯; 1,3-双(三氟甲基)-5-溴苯; 3,5-双(三氟甲基)溴苯

Database IDs

• CAS Number: 328-70-1
• EC Number: 206-334-5
• MDL Number: MFCD00000381
• Beilstein Number: 2123669
• PubChem SID: 24857431; 160972842
• PubChem CID: 67602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4976954
• LogD (pH = 7.4): 4.4976954
• Log P: 4.4976954
• Molar Refractivity: 45.6282 cm^3
• Polarizability: 16.47642 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16 °C(lit.); -16°C; -16°C
• Boiling Point: 152-155°C; 154 °C(lit.); 154°C; 155°C
• Flash Point: >110°C; >110°C(230°F); 112 °C; 233.6 °F
• Density: 1.698; 1.699; 1.699 g/mL at 25 °C(lit.)
• Refractive Index: 1.427; 1.4270; n20/D 1.427(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: (CF3)2C6H3Br

DETAILS

Apollo Scientific Ltd - PC3106

Reagent for adding inductively withdrawing substituent into precursors for carbocations, J.O.C., 1984, 49, 2608

Sigma Aldrich - 290157

Packaging
10, 50 g in glass bottle
Application
Used to prepare the tetrakis[3,5-bis(trifluoromethyl)phenyl]borate ion which is a stabilizing counterion for highly electrophilic organic1 and organometallic1,2 cations.