2-bromo-1-fluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 6875
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1cc(c(c(c1)C(F)(F)F)Br)F
• Canonical SMILES: Fc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
• InChIKey: UERAGXKMOXUWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-3-fluorobenzotrifluoride; 2-Bromo-3-fluorobenzotrifluoride; 2-Bromo-3-fluorobenzotrifluoride 98%; 2-Bromo-1-fluoro-3-(trifluoromethyl)benzene; 2-Fluoro-6-(trifluoromethyl)bromobenzene; 2-溴-3-氟三氟甲苯

Database IDs

• CAS Number: 104540-42-3
• MDL Number: MFCD00061243
• PubChem SID: 160970182; 24878745
• PubChem CID: 517847

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.762549
• LogD (pH = 7.4): 3.762549
• Log P: 3.762549
• Molar Refractivity: 39.8709 cm^3
• Polarizability: 14.652378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.741; 1.741 g/mL at 25 °C(lit.)
• Refractive Index: 1.4685; n20/D 1.47(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-H227
• GHS Precautionary statements: P210-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: 96%; 97%; 98%
• Linear Formula: CF3C6H3(Br)F

DETAILS

Sigma Aldrich - 546984

Packaging
1, 5 g in glass bottle