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133095-91-7 molecular structure
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bromo(3,4,5-trimethoxyphenyl)magnesium

ChemBase ID: 140915
Molecular Formular: C9H11BrMgO3
Molecular Mass: 271.39084
Monoisotopic Mass: 269.97419791
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)OC)[Mg]Br
Canonical SMILES:
COc1cc([Mg]Br)cc(c1OC)OC
InChI:
InChI=1S/C9H11O3.BrH.Mg/c1-10-7-5-4-6-8(11-2)9(7)12-3;;/h5-6H,1-3H3;1H;/q;;+1/p-1
InChIKey:
YWBLTWDGWZPYLJ-UHFFFAOYSA-M

Cite this record

CBID:140915 http://www.chembase.cn/molecule-140915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(3,4,5-trimethoxyphenyl)magnesium
IUPAC Traditional name
bromo(3,4,5-trimethoxyphenyl)magnesium
Synonyms
3,4,5-Trimethoxyphenylmagnesium bromide solution
3,4,5-三甲氧基苯基溴化镁
CAS Number
133095-91-7
MDL Number
MFCD08064087
PubChem SID
24885606
162235153
PubChem CID
11140221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
680974 external link Add to cart Please log in.
Data Source Data ID
PubChem 11140221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0292  LogD (pH = 7.4) 1.0292 
Log P 1.0292  Molar Refractivity 53.5991 cm3
Polarizability 22.661951 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
<-20 °C expand Show data source
<-4 °F expand Show data source
Density
0.979 g/mL at 25 °C 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
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
Risk Statements
11-14-19-34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H314 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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
Linear Formula
(CH3O)3C6H2MgBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680974 external link
Other Notes
Storage below 25 degrees C may cause the formation of crystalline magnesium salts. Moving the container to a warm location and occasional gentle swirling should redissolve the solid.
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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