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

• ChemBase ID: 6877
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(C(F)(F)F)c(c(Br)ccc1)F
• Canonical SMILES: Brc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H3BrF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChIKey: VPXCYIIXCVJZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144584-67-8
• MDL Number: MFCD00070812
• PubChem SID: 160970184; 24878955
• PubChem CID: 2736320

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: 14.650795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169 °C(lit.); 168-169°C
• Flash Point: >100°C(212°F)
• Density: 1.690 g/mL at 25 °C(lit.); 1.72; 1.720
• Refractive Index: 1.464; 1.4640; n20/D 1.464(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Linear Formula: BrC6H3(F)CF3

DETAILS

Sigma Aldrich - 549010

Packaging
1, 5 g in glass bottle