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528978

Sigma-Aldrich

2-Bromo-5-fluorobenzaldehyde

96%

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5 G
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5 G
$84.20

About This Item

Linear Formula:
BrC6H4(F)CHO
CAS Number:
94569-84-3
Molecular Weight:
203.01
MDL number:
MFCD00142872
UNSPSC Code:
12352100
PubChem Substance ID:
24877632
NACRES:
NA.22

$84.20

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Quality Level

200

assay

96%

mp

51-56 °C (lit.)

functional group

aldehyde
bromo
fluoro

storage temp.

2-8°C

SMILES string

Fc1ccc(Br)c(C=O)c1

InChI

1S/C7H4BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H

InChI key

CJUCIKJLMFVWIS-UHFFFAOYSA-N

General description

2-Bromo-5-fluorobenzaldehyde can be prepared by reacting 2-bromo-5-fluorotoluene with N-bromosuccinimide.[1] Its crystals exhibit monoclinic crystal system and space group P21/c.[2]

Application

2-Bromo-5-fluorobenzaldehyde may be used in the synthesis of dihydrobenzoxaboroles bearing aryl, heteroaryl or vinyl substituents at the 1-position[3] and 5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole.[4]

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

No data available

flash_point_c

No data available

ppe

Eyeshields, Gloves, type N95 (US)

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Certificates of Analysis (COA)

Lot/Batch Number
BCCF0969
BCBZ5120
BCBV1620
BCBK1666V
BCBG7992V

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Izabela D Madura et al.
Acta crystallographica. Section E, Structure reports online, 67(Pt 2), o414-o415 (2011-04-28)
In the crystal structure of the title compound, C(7)H(6)BFO(2), a broad-spectrum anti-fungal drug (AN2690), the planar [maximum deviation 0.035 (1) Å] mol-ecules form centrosymmetric R(2) (2)(8) dimers via strong O-H⋯O hydrogen bonds. The dimers are arranged into layers by weak inter-molecular C-H⋯O
2-Bromo-5-fluorobenzaldehyde.
Tureski RE and Tanski JM.
Acta Crystallographica Section E, Structure Reports Online, 69(8), o1246-o1246 (2013)
Nuclear spin-spin coupling via nonbonded interactions. 4. Fluorine-fluorine and hydrogen-fluorine coupling in substituted benzo [c] phenanthrenes.
Mallory FB, et al.
The Journal of Organic Chemistry, 50(4), 457-461 (1985)
Stephen J Baker et al.
Journal of medicinal chemistry, 49(15), 4447-4450 (2006-07-21)
A structure-activity relationship investigation for a more efficacious therapy to treat onychomycosis, a fungal infection of the toe and fingernails, led to the discovery of a boron-containing small molecule, 5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690), which is currently in clinical trials for onychomycosis topical

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