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

• ChemBase ID: 6878
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(ccc(cc1Br)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
• InChIKey: RZJOIMPUMMQKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-5-(trifluoromethyl)bromobenzene; 2-bromo-1-fluoro-4-(trifluoromethyl)benzene; 3-Bromo-4-fluorobenzotrifluoride; 3-Bromo-4-fluorobenzotrifluoride; 2-Bromo-1-fluoro-4-(trifluoromethyl)benzene; 3-Bromo-alpha,alpha,alpha,4-tetrafluorotoluene; 3-Bromo-4-fluorobenzotrifluoride 97%; 3-溴-4-氟三氟甲苯

Database IDs

• CAS Number: 68322-84-9
• MDL Number: MFCD00040938
• Beilstein Number: 2093911
• PubChem SID: 160970185; 24878907
• PubChem CID: 144295

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: 14.651145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149 °C(lit.); 148-149°C; 148-149°C
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.706; 1.706 g/mL at 25 °C(lit.); 1.710
• Refractive Index: 1.461; 1.4610; n20/D 1.459(lit.)
• Hydrophobicity(logP): 4.031

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-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: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H3(F)CF3

DETAILS

Sigma Aldrich - 546577

Packaging
1, 5 g in glass bottle