2,4-dibromo-1-fluorobenzene

• ChemBase ID: 8706
• Molecular Formular: C6H3Br2F
• Molecular Mass: 253.8944232
• Monoisotopic Mass: 251.85855232
• SMILES: c1(Br)cc(ccc1F)Br
• Canonical SMILES: Brc1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H3Br2F/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: MKHDDTWHDFVYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1-fluorobenzene
• IUPAC Traditional name: 2,4-dibromofluorobenzene
• Synonyms: 2,4-Dibromo-1-fluorobenzene; 1,3-Dibromo-4-fluorobenzene 98%; 1,3-Dibromo-4-fluorobenzene; 2,4-Dibromo-1-fluorobenzene; 2,4-Dibromofluorobenzene; 1-FLUORO-2,4-DIBROMOBENZENE; 2,4-二溴-1-氟苯

Database IDs

• CAS Number: 1435-51-4; 1435-53-6
• EC Number: 215-860-4
• MDL Number: MFCD00000283
• Beilstein Number: 1934822
• PubChem SID: 160972013; 24869566
• PubChem CID: 15034

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.653453
• LogD (pH = 7.4): 3.653453
• Log P: 3.653453
• Molar Refractivity: 41.52 cm^3
• Polarizability: 16.124409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/32mm; 103-105°C/32mm; 214°C; 214-216 °C/756 mmHg(lit.)
• Flash Point: 198 °F; 92 °C; 92°C; 92°C(197°F)
• Density: 2.030; 2.047; 2.047 g/mL at 25 °C(lit.)
• Refractive Index: 1.583; 1.5840; n20/D 1.583(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/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

Product Information

• Purity: 70%; 90%; 98%; tech. 90%
• Grade: technical grade
• Linear Formula: Br2C6H3F

DETAILS

MP Biomedicals - 05206968

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 459518

Application
Employed in a study of the regioselective lithiation of halofluoroarenes1 and in the synthesis of novel pyrethrins.2
Packaging
5, 25 mL in glass bottle

Sigma Aldrich - 145572

Other Notes
Contains primarily 3,4-dibromo-1-fluorobenzene

REFERENCES

• Lithiation with lithium 2,2,6,6-tetramethylpiperidide at -75^o occurs exclusively at the 6-position, affording 3,5-dibromo-2-fluorobenzoic acid in 82% yield after carboxylation: Tetrahedron Lett., 37, 6551 (1996).