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312693-16-6 molecular structure
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chloro[(3-methoxyphenyl)methyl]zinc

ChemBase ID: 150060
Molecular Formular: C8H9ClOZn
Molecular Mass: 221.98946
Monoisotopic Mass: 219.96333459
SMILES and InChIs

SMILES:
COc1cccc(c1)C[Zn]Cl
Canonical SMILES:
Cl[Zn]Cc1cccc(c1)OC
InChI:
InChI=1S/C8H9O.ClH.Zn/c1-7-4-3-5-8(6-7)9-2;;/h3-6H,1H2,2H3;1H;/q;;+1/p-1
InChIKey:
JHGABGHCJFDTCT-UHFFFAOYSA-M

Cite this record

CBID:150060 http://www.chembase.cn/molecule-150060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloro[(3-methoxyphenyl)methyl]zinc
IUPAC Traditional name
chloro[(3-methoxyphenyl)methyl]zinc
Synonyms
3-Methoxybenzylzinc chloride solution
3-甲氧基苄基氯化锌 溶液
CAS Number
312693-16-6
MDL Number
MFCD01319883
PubChem SID
24873226
162244222
PubChem CID
3492023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
498793 external link Add to cart Please log in.
Data Source Data ID
PubChem 3492023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8043  LogD (pH = 7.4) 1.8043 
Log P 1.8043  Molar Refractivity 42.9644 cm3
Polarizability 19.851694 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)
Density
0.96 g/mL at 25 °C expand Show data source
European Hazard Symbols
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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
19-36/37 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H335 expand Show data source
GHS Precautionary statements
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
Storage Temperature
2-8°C expand Show data source
Concentration
0.5 M in THF expand Show data source
Linear Formula
CH3OC6H4CH2ZnCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 498793 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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