1-bromo-3,5-difluorobenzene

• ChemBase ID: 6578
• Molecular Formular: C6H3BrF2
• Molecular Mass: 192.9888264
• Monoisotopic Mass: 191.93861854
• SMILES: c1(cc(cc(c1)F)F)Br
• Canonical SMILES: Fc1cc(F)cc(c1)Br
• InChI: InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: JHLKSIOJYMGSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-difluorobenzene
• IUPAC Traditional name: 1-bromo-3,5-difluorobenzene
• Synonyms: 1-Bromo-3,5-difluorobenzene; 1-Bromo-3,5-difluorobenzene; 3,5-Difluorobromobenzene; 1-Bromo-3,5-difluorobenzene; 3,5-Difluorobromobenzene 98%; 3,5-Difluorobromobenzene; 1-溴-3,5-二氟苯

Database IDs

• CAS Number: 461-96-1
• EC Number: 416-710-2
• MDL Number: MFCD00010305
• Beilstein Number: 1931520
• PubChem SID: 160969885; 24857432
• PubChem CID: 136313

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: 12.867336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -27°C; -27°C
• Boiling Point: 140 °C(lit.); 140°C; 140-141°C; 140-141°C
• Flash Point: 111.2 °F; 44 °C; 44°C; 44°C(111°F)
• Density: 1.676; 1.676 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; 1.4990; n20/D 1.499(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Harmful/Irritant/Light Sensitive
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-38-43-48/22-50/53
• Safety Statements: 24-36/37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H317-H373-H410; H226-H373-H400-H410-H302-H315-H317
• GHS Precautionary statements: P210-P241-P260-P303+P361+P353-P403+P235-P501A; P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

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

DETAILS

Apollo Scientific Ltd - PC1385

Tetrahedron Lett., 37, 6551 (1996) lithiation @ -75C occurs at para-position generating an 84% yield of 4-bromo-2,6-difluorobenzoic acid after carboxylation.

Sigma Aldrich - 290165

Packaging
10, 100 g in glass bottle

REFERENCES

• Lithiation with lithium 2,2,6,6-tetramethylpiperidide (LTMP) at -75^o occurs at the 4-position, affording 4-bromo-2,6-difluorobenzoic acid in 84% yield after carboxylation: Tetrahedron Lett., 37, 6551 (1996).