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154296

Sigma-Aldrich

5-Bromo-2-methoxybenzaldehyde

99%

Synonym(s):

5-Bromo-o-anisaldehyde

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About This Item

Linear Formula:
BrC6H3(OCH3)CHO
CAS Number:
Molecular Weight:
215.04
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

assay

99%

form

solid

mp

116-119 °C (lit.)

SMILES string

COc1ccc(Br)cc1C=O

InChI

1S/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3

InChI key

IJIBRSFAXRFPPN-UHFFFAOYSA-N

General description

The spectral properties of 5-Bromo-2-methoxybenzaldehyde have been studied[1].

Application

5-Bromo-2-methoxybenzaldehyde was used in the preparation of trans-5-bromo-2-methoxybenzylidenecyanoacetic acid[2].

pictograms

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signalword

Warning

hcodes

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)


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22. Stereochemistry of arylidenecyanoacetic acids and arylarylideneacetonitriles.
Journal of the Chemical Society, 119-124 (1953)
V Balachandran et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 106, 262-274 (2013-02-19)
The (FT-IR and FT-Raman) spectral properties of 5-bromo-2-methoxybenzaldehyde (BMB) are studied using density functional theory (DFT) employing B3LYP/6-311++G (d) and B3LYP/6-311++G (d,p) levels of theory. There are four conformers, C1, C2, C3, and C4 for this molecule. The computational results

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