1,3-dibromo-5-fluorobenzene

• ChemBase ID: 8709
• Molecular Formular: C6H3Br2F
• Molecular Mass: 253.8944232
• Monoisotopic Mass: 251.85855232
• SMILES: c1c(cc(cc1F)Br)Br
• Canonical SMILES: Fc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C6H3Br2F/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: ASWYHZXKFSLNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-fluorobenzene
• IUPAC Traditional name: 1,3-dibromo-5-fluorobenzene
• Synonyms: 1,3-Dibromo-5-fluorobenzene; 1,3-Dibromo-5-fluorobenzene; 3,5-Dibromofluorobenzene 98%; 3,5-Dibromofluorobenzene; 1,3-Dibromo-5-fluorobenzene; 1,3-二溴-5-氟苯

Database IDs

• CAS Number: 1435-51-4
• MDL Number: MFCD00061119
• Beilstein Number: 2353462
• PubChem SID: 160972016; 24862891
• PubChem CID: 137003

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: 16.118647 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206 °C/768 mmHg(lit.); 204-206°C; 204-206°C/768mm; 204-206°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 2.018; 2.018 g/mL at 25 °C(lit.)
• Refractive Index: 1.577; 1.5770; n20/D 1.577(lit.)
• Hydrophobicity(logP): 4.011

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

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: Br2C6H3F

DETAILS

Apollo Scientific Ltd - PC2260E

Can be lithiated in 4-position see: Tetrahedron Lett., 37, 6551, 1996

Sigma Aldrich - 368121

Packaging
5, 25 g in glass bottle

REFERENCES

• Lithiation with lithium 2,2,6,6-tetramethylpiperidide at -75^o occurs at the 4-position, affording 2,4-dibromo-6-fluorobenzoic acid in 81% yield after carboxylation: Tetrahedron Lett., 37, 6551 (1996).