2-bromo-1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 12380
• Molecular Formular: C8H3BrF6
• Molecular Mass: 293.0038392
• Monoisotopic Mass: 291.93223142
• SMILES: c1(ccc(c(c1)Br)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Brc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3BrF6/c9-6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H
• InChIKey: GFQNSGHVOFVTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1,4-bis(trifluoromethyl)benzene
• Synonyms: 2,5-Bis(trifluoromethyl)bromobenzene; 1-Bromo-2,5-bis(trifluoromethyl)benzene; 2,5-Bis(trifluoromethyl)bromobenzene; 2,5-Bis(trifluoromethyl)bromobenzene; 2-Bromo-1,4-bis(trifluoromethyl)benzene; 1,4-Bis(trifluoromethyl)-2-bromobenzene; 2,5-双(三氟甲基)溴苯

Database IDs

• CAS Number: 7617-93-8
• MDL Number: MFCD03094336
• PubChem SID: 24867468; 160975687
• PubChem CID: 2734763

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: 16.477633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-147 °C(lit.); 146-147°C; 146-147°C
• Flash Point: >110°C(230°F)
• Density: 1.691; 1.691 g/mL at 25 °C(lit.)
• Refractive Index: 1.4340; n20/D >1.4340(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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

Product Information

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

DETAILS

Sigma Aldrich - 438782

Packaging
1 g in glass bottle