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89981-17-9 molecular structure
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chloro(3,5-dimethoxyphenyl)magnesium

ChemBase ID: 142271
Molecular Formular: C8H9ClMgO2
Molecular Mass: 196.91386
Monoisotopic Mass: 196.01414891
SMILES and InChIs

SMILES:
COc1cc(cc(c1)[Mg]Cl)OC
Canonical SMILES:
COc1cc(OC)cc(c1)[Mg]Cl
InChI:
InChI=1S/C8H9O2.ClH.Mg/c1-9-7-4-3-5-8(6-7)10-2;;/h4-6H,1-2H3;1H;/q;;+1/p-1
InChIKey:
SLRNRDSSVOUEBP-UHFFFAOYSA-M

Cite this record

CBID:142271 http://www.chembase.cn/molecule-142271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloro(3,5-dimethoxyphenyl)magnesium
IUPAC Traditional name
chloro(3,5-dimethoxyphenyl)magnesium
Synonyms
3,5-Dimethoxyphenylmagnesium chloride
3,5-二甲氧基苯基氯化镁
CAS Number
89981-17-9
MDL Number
MFCD06411301
PubChem SID
162236501
24882874
PubChem CID
13108686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
637629 external link Add to cart Please log in.
Data Source Data ID
PubChem 13108686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9813  LogD (pH = 7.4) 0.9813 
Log P 0.9813  Molar Refractivity 44.537 cm3
Polarizability 19.24829 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-15 °C expand Show data source
5 °F expand Show data source
Density
1.022 g/mL at 25 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2056 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
11-19-36/37 expand Show data source
Safety Statements
16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2056 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Concentration
1.0 M in THF expand Show data source
Empirical Formula (Hill Notation)
C8H9ClMgO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637629 external link
Packaging
50 mL in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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