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107549-22-4 molecular structure
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bromo[(3-bromophenyl)methyl]magnesium

ChemBase ID: 151852
Molecular Formular: C7H6Br2Mg
Molecular Mass: 274.23554
Monoisotopic Mass: 271.86866589
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)C[Mg]Br
Canonical SMILES:
Br[Mg]Cc1cccc(c1)Br
InChI:
InChI=1S/C7H6Br.BrH.Mg/c1-6-3-2-4-7(8)5-6;;/h2-5H,1H2;1H;/q;;+1/p-1
InChIKey:
OHXWEOZZKBJUTD-UHFFFAOYSA-M

Cite this record

CBID:151852 http://www.chembase.cn/molecule-151852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo[(3-bromophenyl)methyl]magnesium
IUPAC Traditional name
bromo[(3-bromophenyl)methyl]magnesium
Synonyms
3-Bromobenzylmagnesium bromide, 0.25M in diethyl ether
3-Bromobenzylmagnesium bromide, 0.25M in 2-MeTHF
3-Bromobenzylmagnesium bromide solution
3-溴苄基溴化镁, 0.25M 2-MeTHF 溶液
3-溴苄基溴化镁 溶液
CAS Number
107549-22-4
MDL Number
MFCD01319902
PubChem SID
162245998
24880008
PubChem CID
16217187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1494  LogD (pH = 7.4) 3.1494 
Log P 3.1494  Molar Refractivity 46.7229 cm3
Polarizability 19.81536 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
34.6 °C expand Show data source
34°C expand Show data source
Flash Point
-40 °C expand Show data source
-40 °F expand Show data source
-45°C(-49°F) expand Show data source
Density
0.766 expand Show data source
0.766 g/mL at 25 °C expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Highly flammable Highly flammable (F+) expand Show data source
X expand Show data source
UN Number
2924 expand Show data source
UN2924 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
II expand Show data source
Risk Statements
11-14-19-34 expand Show data source
12-14-19-22-34-67 expand Show data source
12-19-22-34-67 expand Show data source
Safety Statements
3-9-16-23-26-33-36/37-60 expand Show data source
8-16-26-36/37-39-43-45 expand Show data source
9-16-26-33-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H224-H314-H302-H336 expand Show data source
H224-H314-H318-EUH014 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501 expand Show data source
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
RID/ADR
UN 2924 3/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
0.25 M in diethyl ether expand Show data source
0.25M in 2-MeTHF expand Show data source
0.5M in THF expand Show data source
Linear Formula
BrC6H4CH2MgBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 562130 external link
General description
To ensure proper transfer of product, provide agitation when transferring.
Packaging
50 mL in Sure/Seal™
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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