2-bromo-4-fluoro-1-(trifluoromethyl)benzene

• ChemBase ID: 13795
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: C(c1c(cc(cc1)F)Br)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-6-3-4(9)1-2-5(6)7(10,11)12/h1-3H
• InChIKey: XBBGYSIEJHXPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4-fluorobenzotrifluoride; 2-Bromo-4-fluoro-1-(trifluoromethyl)benzene; 2-Bromo-4-fluorobenzotrifluoride; 2-溴-4-氟三氟甲苯

Database IDs

• CAS Number: 351003-21-9
• MDL Number: MFCD03094041
• PubChem SID: 160977102; 24878952
• PubChem CID: 2734909

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: 14.646697 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161-162 °C(lit.); 161-162°C; 161-162°C
• Flash Point: 172.4 °F; 78 °C; 78°C(172°F)
• Density: 1.695; 1.753; 1.753 g/mL at 25 °C(lit.)
• Refractive Index: 1.4645; 1.4650; n20/D 1.465(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(F)CF3

DETAILS

Sigma Aldrich - 548995

Packaging
1, 5 g in glass bottle