1-bromo-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 7770
• Molecular Formular: C6BrF5
• Molecular Mass: 246.960216
• Monoisotopic Mass: 245.9103531
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Br
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)Br)F
• InChI: InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: XEKTVXADUPBFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: bromopentafluorobenzene
• Synonyms: 1-bromo-2,3,4,5,6-pentafluorobenzene; Bromopentafluorobenzene; Bromoperfluorobenzene 99%; Bromopentafluorobenzene; Bromopentafluorobenzene; Pentafluorobromobenzene; 溴五氟苯

Database IDs

• CAS Number: 344-04-7
• EC Number: 206-449-0
• MDL Number: MFCD00000287
• Beilstein Number: 1819390
• PubChem SID: 24891997; 160971077
• PubChem CID: 9578

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4555082
• LogD (pH = 7.4): 3.4555082
• Log P: 3.4555082
• Molar Refractivity: 34.7628 cm^3
• Polarizability: 12.916718 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -31 - -29°C; -31 °C(lit.); -31°C; ca -31°C
• Boiling Point: 136-137°C; 137 °C(lit.); 137°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Density: 1.98; 1.981; 1.981 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; 1.4490; 1.4500; n20/D 1.449(lit.)
• Hydrophobicity(logP): 3.51

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CY9040552
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• 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%; 98%; 99%
• Linear Formula: BrC6F5

DETAILS

Apollo Scientific Ltd - PC1520

Grignard reagent (with CuBr in dioxane) can introducepentafluorophenyl group: Org. Synth. Coll. Vol. 6, 875-1988

Sigma Aldrich - B75158

Packaging
10, 50 g in ampule

REFERENCES

• Reaction of the Grignard reagent with CuBr in dioxane leads to pentafluorophenylcopper, useful for introduction of the pentafluorophenyl group by reaction with a wide range of electrophiles, e.g. halogens, acyl halides, alkyl, aryl and vinyl iodides, etc. For tabulated results, see: Org. Synth. Coll., 6, 875 (1988).