2-bromo-1,4-difluorobenzene

• ChemBase ID: 6579
• Molecular Formular: C6H3BrF2
• Molecular Mass: 192.9888264
• Monoisotopic Mass: 191.93861854
• SMILES: c1(c(ccc(c1)F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: XCRCSPKQEDMVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-difluorobenzene
• IUPAC Traditional name: 2-bromo-1,4-difluorobenzene
• Synonyms: 2,5-Difluorobromobenzene; 2-Bromo-1,4-difluorobenzene; 1-Bromo-2,5-difluorobenzene; 2-bromo-1,4-difluorobenzene; 2,5-Difluorobromobenzene; 1-Bromo-2,5-difluorobenzene; 2,5-Difluorobromobenzene 98%; 2-溴-1,4-二氟苯

Database IDs

• CAS Number: 399-94-0
• EC Number: 206-920-0
• MDL Number: MFCD00000345
• Beilstein Number: 1680893
• PubChem SID: 24854903; 160969886
• PubChem CID: 67862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0274024
• LogD (pH = 7.4): 3.0274024
• Log P: 3.0274024
• Molar Refractivity: 34.1136 cm^3
• Polarizability: 12.873692 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -31 °C(lit.); -31°C; -31°C
• Boiling Point: 58-59 °C/20 mmHg(lit.); 58-59°C/20mm; 73-75°C/65mm
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Density: 1.708; 1.708 g/mL at 25 °C(lit.); 1.714
• Refractive Index: 1.508; 1.5080; n20/D 1.508(lit.)
• Hydrophobicity(logP): 3.291

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3F2

DETAILS

Sigma Aldrich - 247952

Packaging
1, 5 g in glass bottle

REFERENCES

• For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).