1-bromo-2,4,5-trifluorobenzene

• ChemBase ID: 6532
• Molecular Formular: C6H2BrF3
• Molecular Mass: 210.9792896
• Monoisotopic Mass: 209.92919672
• SMILES: Brc1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(Br)c(cc1F)F
• InChI: InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: DVTULTINXNWGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4,5-trifluorobenzene
• IUPAC Traditional name: 1-bromo-2,4,5-trifluorobenzene
• Synonyms: 2,4,5-Trifluorobromobenzene; 1-Bromo-2,4,5-trifluorobenzene; 1-Bromo-2,4,5-trifluorobenzene; 1-Bromo-2,4,5-trifluorobenzene 99%; 2,4,5-Trifluorobromobenzene; 1-溴-2,4,5-三氟苯

Database IDs

• CAS Number: 327-52-6
• EC Number: 206-318-8
• MDL Number: MFCD00000306
• Beilstein Number: 1636588
• PubChem SID: 160969839; 24854904
• PubChem CID: 67597

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1701043
• LogD (pH = 7.4): 3.1701043
• Log P: 3.1701043
• Molar Refractivity: 34.33 cm^3
• Polarizability: 12.848011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.); -19°C; -19°C
• Boiling Point: 143-144°C; 144 °C(lit.); 144°C
• Flash Point: 132.8 °F; 55°C; 55°C(131°F); 56 °C
• Density: 1.802; 1.802 g/mL at 25 °C(lit.); 1.806
• Refractive Index: 1.486; 1.4860; n20/D 1.485(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT
• 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; 36/37/38
• Safety Statements: 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, 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: 98%; 98+%; 99%
• Linear Formula: BrC6H2F3

DETAILS

Apollo Scientific Ltd - PC1580

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

Sigma Aldrich - 247979

Packaging
1, 5 g in glass bottle

REFERENCES

• Lithiation with LDA occurs selectively at the 3-position, and has been exploited in the synthesis of 8-(trifluoromethyl)-substituted quinolines as antibacterial agents: J. Med. Chem., 35, 361 (1992). For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).