1-bromo-2,4-difluorobenzene

• ChemBase ID: 6548
• Molecular Formular: C6H3BrF2
• Molecular Mass: 192.9888264
• Monoisotopic Mass: 191.93861854
• SMILES: c1(c(cc(cc1)F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: MGHBDQZXPCTTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-difluorobenzene
• IUPAC Traditional name: 1-bromo-2,4-difluorobenzene
• Synonyms: 1-Bromo-2,4-difluorobenzene; 1-Bromo-2,4-difluorobenzene; 2,4-Difluorobromobenzene; 1-Bromo-2,4-difluorobenzene; 2,4-Difluorobromobenzene 99%; 2,4-Difluorobromobenzene; 1-溴-2,4-二氟苯

Database IDs

• CAS Number: 348-57-2
• EC Number: 206-479-4
• MDL Number: MFCD00000330
• Beilstein Number: 1680892
• PubChem SID: 24855973; 160969855
• PubChem CID: 67674

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: 12.873166 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202°C; -4 °C(lit.); -4°C; -4°C
• Boiling Point: 145-146 °C(lit.); 145-146°C; 145-146°C
• Flash Point: 125.6 °F; 51°C; 51°C(123°F); 52 °C
• Density: 1.708; 1.708 g/mL at 25 °C(lit.)
• Refractive Index: 1.505; 1.5050; n20/D 1.505(lit.)
• Hydrophobicity(logP): 3.291

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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: 95%; 97%; 98%; 98+%
• Linear Formula: BrC6H3F2

DETAILS

Apollo Scientific Ltd - PC1382

See J. Chem. Soc., Perkin 1, 2729 (1965) for a study of lithiation under a variety of different conditions

Sigma Aldrich - 263443

Packaging
25, 100 g in glass bottle

REFERENCES

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