1-bromo-4-chloro-2-fluorobenzene

• ChemBase ID: 6804
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: c1c(cc(c(c1)Br)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: FPNVMCMDWZNTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-fluorobenzene
• Synonyms: 2-Fluoro-4-chlorobromobenzene; 4-Chloro-2-fluorobromobenzene; 1-Bromo-4-chloro-2-fluorobenzene; 1-Bromo-4-chloro-2-fluorobenzene; 4-Chloro-2-fluorobromobenzene 97%; 1-Bromo-4-chloro-2-fluorobenzene; 1-溴-4-氯-2-氟苯

Database IDs

• CAS Number: 1996-29-8
• MDL Number: MFCD00079708
• Beilstein Number: 2081083
• PubChem SID: 24877906; 160970111
• PubChem CID: 137275

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488745
• LogD (pH = 7.4): 3.488745
• Log P: 3.488745
• Molar Refractivity: 38.702 cm^3
• Polarizability: 14.954786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C/11mm; 70-72°C/11mm; 91-92 °C/20 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C; 92.2°C; 92°C(197°F)
• Density: 1.678; 1.678 g/mL at 25 °C(lit.)
• Refractive Index: 1.554; 1.5540; n20/D 1.556(lit.)
• Hydrophobicity(logP): 3.861

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-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(Cl)F

DETAILS

Sigma Aldrich - 532703

Packaging
25 g in glass bottle

Toronto Research Chemicals - B682125

A 2,4-dihalofluorobenzene derivative with antibacterial and antifungal activities.

REFERENCES

• Monig, J., et al.: Chem. Biol. Interact., 47, 15 (1983)
• Colacci, A., et al.: Toxicol. Lett., 54, 121 (1983)
• Lu, X., et al.: Chemosphere, 41, 1675 (1983)
• de Roode, D., et al.: Environ. Toxicol. Pharmacol., 12, 147 (1983)