154296
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.
Application
5-Bromo-2-methoxybenzaldehyde was used in the preparation of trans-5-bromo-2-methoxybenzylidenecyanoacetic acid.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Oral
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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