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Sigma-Aldrich

1-Bromo-4-chloro-2-fluorobenzene

98%

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Linear Formula:
BrC6H3(Cl)F
CAS Number:
1996-29-8
Molecular Weight:
209.44
MDL number:
MFCD00079708
UNSPSC Code:
12352100
PubChem Substance ID:
24877906
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.556 (lit.)

bp

91-92 °C/20 mmHg (lit.)

density

1.678 g/mL at 25 °C (lit.)

SMILES string

Fc1cc(Cl)ccc1Br

InChI

1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H

InChI key

FPNVMCMDWZNTEU-UHFFFAOYSA-N

General description

1-Bromo-4-chloro-2-fluorobenzene is a polyhalo substituted benzene. It undergoes Suzuki coupling with 2-cyanoarylboronic esters to form the corresponding biphenyls. These biphenyls are the precursors for synthesizing 6-substituted phenanthridines.† The enthalpy of vaporization at boiling point (467.15K) of 1-bromo-4-chloro-2-fluorobenzene is 40.737kjoule/mol.{4}

Application

1-Bromo-4-chloro-2-fluorobenzene may be used in the preparation of benzonorbornadiene derivative. It may also be used as a starting material in the multi-step synthesis of AZD3264, an IKK2 (inhibitor of nuclear factor κ-B kinase-2) inhibitor.

WGK

WGK 3

Flash Point(F)

198.0 °F

Flash Point(C)

92.2 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Thermophysical Properties of Chemicals and Hydrocarbons, 435-435 (2008)
Synthesis of substituted 2-cyanoarylboronic esters.
Lysen M, et al.
The Journal of Organic Chemistry, 71(6), 2518-2520 (2006)
K C Caster et al.
The Journal of organic chemistry, 66(9), 2932-2936 (2001-04-28)
This report details the synthesis of several benzonorbornadienes by Diels--Alder cycloaddition of cyclopentadiene derivatives with substituted benzyne intermediates, which were generated by low-temperature metal--halogen exchange of halobenzenes. General conditions were developed, allowing synthesis of most benzonorbornadienes described herein at the
Exploiting the Differential Reactivities of Halogen Atoms: Development of a Scalable Route to IKK2 Inhibitor AZD3264
Murugan A, et al.
Organic Process Research & Development, 18(5), 646-651 (2014)

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