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460747-53-9 molecular structure
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bromo(4-chloro-3-methylphenyl)magnesium

ChemBase ID: 298468
Molecular Formular: C7H6BrClMg
Molecular Mass: 229.78454
Monoisotopic Mass: 227.91918157
SMILES and InChIs

SMILES:
Cc1cc(ccc1Cl)[Mg]Br
Canonical SMILES:
Br[Mg]c1ccc(c(c1)C)Cl
InChI:
InChI=1S/C7H6Cl.BrH.Mg/c1-6-4-2-3-5-7(6)8;;/h3-5H,1H3;1H;/q;;+1/p-1
InChIKey:
PRFXDTBCTCBDKH-UHFFFAOYSA-M

Cite this record

CBID:298468 http://www.chembase.cn/molecule-298468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(4-chloro-3-methylphenyl)magnesium
IUPAC Traditional name
bromo(4-chloro-3-methylphenyl)magnesium
Synonyms
4-Chloro-3-methylphenylmagnesium bromide, 0.5M in 2-MeTHF
4-氯-3-甲基苯基溴化镁, 0.5M 2-甲基四氢呋喃溶液
CAS Number
460747-53-9
MDL Number
MFCD02260216
PubChem SID
180683999
PubChem CID
24722687

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24722687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7725  LogD (pH = 7.4) 2.7725 
Log P 2.7725  Molar Refractivity 44.0555 cm3
Polarizability 18.68106 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
UN2924 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-14-19-34 expand Show data source
Safety Statements
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
GHS Hazard statements
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
Concentration
0.5M in 2-MeTHF expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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