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1122-91-4 molecular structure
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4-bromobenzaldehyde

ChemBase ID: 89425
Molecular Formular: C7H5BrO
Molecular Mass: 185.018
Monoisotopic Mass: 183.95237678
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)Br
Canonical SMILES:
O=Cc1ccc(cc1)Br
InChI:
InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey:
ZRYZBQLXDKPBDU-UHFFFAOYSA-N

Cite this record

CBID:89425 http://www.chembase.cn/molecule-89425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobenzaldehyde
IUPAC Traditional name
benzaldehyde, 4-bromo-
Synonyms
4-Bromobenzaldehyde 98%
p-BROMOBENZALDEHYDE
4-bromobenzaldehyde
4-Bromobenzaldehyde
4-溴苯甲醛
CAS Number
1122-91-4
EC Number
214-365-0
MDL Number
MFCD00003377
Beilstein Number
507100
PubChem SID
24891856
162076305
PubChem CID
70741

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4545007  LogD (pH = 7.4) 2.4545007 
Log P 2.4545007  Molar Refractivity 40.2648 cm3
Polarizability 15.051691 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
55-58 °C(lit.) expand Show data source
55-58°C expand Show data source
55-58°C expand Show data source
Boiling Point
66-68°C/2mm expand Show data source
66-68°C/2mm expand Show data source
Flash Point
108°C expand Show data source
108°C(226°F) expand Show data source
109 °C expand Show data source
228.2 °F expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
RTECS
CU4810000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/37/38-43 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214372 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B57400 external link
Application
Employed in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes.1 Also used in a cross-coupling study with potassium vinyltrifluoroborate.2
Packaging
10, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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