1,4-dibromo-2,5-difluorobenzene

• ChemBase ID: 8693
• Molecular Formular: C6H2Br2F2
• Molecular Mass: 271.8848864
• Monoisotopic Mass: 269.8491305
• SMILES: c1(c(cc(c(c1)F)Br)F)Br
• Canonical SMILES: Fc1cc(Br)c(cc1Br)F
• InChI: InChI=1S/C6H2Br2F2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
• InChIKey: GLVMLJCMUBZVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2,5-difluorobenzene
• IUPAC Traditional name: 1,4-dibromo-2,5-difluorobenzene
• Synonyms: 1,4-Dibromo-2,5-difluorobenzene 98%; 1,4-Dibromo-2,5-difluorobenzene; 1,4-Dibromo-2,5-difluorobenzene; 1,4-二溴-2,5-二氟苯

Database IDs

• CAS Number: 327-51-5
• EC Number: 206-317-2
• MDL Number: MFCD00000346
• Beilstein Number: 2250095
• PubChem SID: 160972000; 24855999
• PubChem CID: 67596

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.796155
• LogD (pH = 7.4): 3.796155
• Log P: 3.796155
• Molar Refractivity: 41.7364 cm^3
• Polarizability: 16.114851 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.); 60-62°C; 60-64°C; 65°C
• Boiling Point: 96 °C/20 mmHg(lit.); 96°C/20mm; 96°C/20mm

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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Br2C6H2F2

DETAILS

Apollo Scientific Ltd - PC2235

see: Org. Synth., 75, 201 (1997), a discussion of lithiation, including dibenzyne formation.

Sigma Aldrich - 264245

Packaging
10 g in glass bottle

REFERENCES

• For discussion of reaction with n-BuLi, including formation of dibenzyne, see: Org. Synth., 75, 201 (1997); see also 1,2,4,5-Tetrabromobenzene, L13539.