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824-54-4 molecular structure
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2-bromo-4-methylbenzaldehyde

ChemBase ID: 68951
Molecular Formular: C8H7BrO
Molecular Mass: 199.04458
Monoisotopic Mass: 197.96802684
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1)C)Br
Canonical SMILES:
O=Cc1ccc(cc1Br)C
InChI:
InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3
InChIKey:
MUZMDYCVUCMIDC-UHFFFAOYSA-N

Cite this record

CBID:68951 http://www.chembase.cn/molecule-68951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-methylbenzaldehyde
IUPAC Traditional name
2-bromo-4-methylbenzaldehyde
Synonyms
2-Bromo-4-methylbenzaldehyde
2-bromo-p-tolualdehyde
2-Bromo-4-methylbenzaldehyde
2-溴-对甲苯甲醛
2-溴-4-甲基苯甲醛
CAS Number
824-54-4
MDL Number
MFCD04039890
PubChem SID
162034681
24880229
PubChem CID
4645292

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9679222  LogD (pH = 7.4) 2.9679222 
Log P 2.9679222  Molar Refractivity 45.306 cm3
Polarizability 16.79349 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-35 °C(lit.) expand Show data source
33-37°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Hydrophobicity(logP)
2.98 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
Br(CH3)C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565334 external link
Packaging
1 g in glass bottle
Application
Reactant involved in:
• Carbonylative Stille couplings followed by isomerization and intramolecular Heck reactions1
• Knoevenagel condensation2
• Cyclization of N-(α-methyl-p-methoxybenzyl)-imino-esters3
• Imination and oxidative heterocyclization / carbonylation4
• Intramolecular amination5
• Intermolecular and intramolecular hydroacylation of alkenes by aromatic aldehydes6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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