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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:
25016-01-7
Molecular Weight:
215.04
EC Number:
246-564-3
MDL number:
MFCD00003347
UNSPSC Code:
12352100
PubChem Substance ID:
24849423
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.

Application

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

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302

Precautionary Statements

P301 + P312 + P330

Hazard Classifications

Acute Tox. 4 Oral

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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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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