1-bromo-3-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 6879
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(cc(cc(c1)C(F)(F)F)Br)F
• Canonical SMILES: Fc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
• InChIKey: LIGBGEJPUQBLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130723-13-6
• MDL Number: MFCD00042498
• PubChem SID: 24878956; 160970186
• PubChem CID: 2736323

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: 14.645404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139 °C(lit.); 146°C; 146°C
• Flash Point: >110°C(230°F)
• Density: 1.511; 1.511 g/mL at 25 °C(lit.)
• Refractive Index: 1.456; 1.4560; n20/D 1.456(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, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

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

DETAILS

Sigma Aldrich - 549029

Packaging
1, 5 g in glass bottle