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185416-17-5 molecular structure
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bromo(4-methoxy-3,5-dimethylphenyl)magnesium

ChemBase ID: 151749
Molecular Formular: C9H11BrMgO
Molecular Mass: 239.39204
Monoisotopic Mass: 237.98436867
SMILES and InChIs

SMILES:
Cc1cc(cc(c1OC)C)[Mg]Br
Canonical SMILES:
COc1c(C)cc(cc1C)[Mg]Br
InChI:
InChI=1S/C9H11O.BrH.Mg/c1-7-5-4-6-8(2)9(7)10-3;;/h5-6H,1-3H3;1H;/q;;+1/p-1
InChIKey:
KIYSUNNVTFBQIT-UHFFFAOYSA-M

Cite this record

CBID:151749 http://www.chembase.cn/molecule-151749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(4-methoxy-3,5-dimethylphenyl)magnesium
IUPAC Traditional name
bromo(4-methoxy-3,5-dimethylphenyl)magnesium
Synonyms
3,5-Dimethyl-4-methoxyphenylmagnesium bromide, 0.5M in 2-MeTHF
3,5-Dimethyl-4-methoxyphenylmagnesium bromide
3,5-二甲基-4-甲氧基苯基溴化镁,0.5M 2-MeTHF溶液
3,5-二甲基-4-甲氧基苯基溴化镁
CAS Number
185416-17-5
MDL Number
MFCD01319917
MFCD13319917
PubChem SID
24880130
162245899
PubChem CID
12914311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12914311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.469  LogD (pH = 7.4) 2.469 
Log P 2.469  Molar Refractivity 50.7551 cm3
Polarizability 21.017105 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65 °C(lit.) expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.949 g/mL at 25 °C(lit.) 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
UN Number
2924 expand Show data source
UN2924 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-14-19-34 expand Show data source
11-14-19-34-37 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
8-16-26-36/37-39-43-45 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 Signal Word
Danger expand Show data source
GHS Hazard statements
H224-H314-H318-EUH014 expand Show data source
H225-H314-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501 expand Show data source
P210-P261-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides., Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
0.5 M in THF expand Show data source
0.5M in 2-MeTHF expand Show data source
Linear Formula
(CH3)2C6H2OCH3MgBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563781 external link
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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