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186000-44-2 molecular structure
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(3-bromophenyl)(iodo)zinc

ChemBase ID: 150069
Molecular Formular: C6H4BrIZn
Molecular Mass: 348.28443
Monoisotopic Mass: 345.78325213
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)[Zn]I
Canonical SMILES:
I[Zn]c1cccc(c1)Br
InChI:
InChI=1S/C6H4Br.HI.Zn/c7-6-4-2-1-3-5-6;;/h1-2,4-5H;1H;/q;;+1/p-1
InChIKey:
XLMNHUGHMAZHRY-UHFFFAOYSA-M

Cite this record

CBID:150069 http://www.chembase.cn/molecule-150069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromophenyl)(iodo)zinc
IUPAC Traditional name
(3-bromophenyl)(iodo)zinc
Synonyms
3-Bromophenylzinc iodide solution
3-Bromophenylzinc iodide, 0.5M in THF
3-溴苯基碘化锌 溶液
CAS Number
186000-44-2
MDL Number
MFCD01311440
PubChem SID
24873133
162244231
PubChem CID
4163539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4163539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9826  LogD (pH = 7.4) 2.9826 
Log P 2.9826  Molar Refractivity 46.4379 cm3
Polarizability 21.932074 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65 °C expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
1.023 expand Show data source
1.023 g/mL at 25 °C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2056 expand Show data source
UN3399 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
4.3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-15-19-34-37 expand Show data source
11-19-36/37 expand Show data source
Safety Statements
16-26 expand Show data source
7/8-9-16-20-23-26-33-36/37/39-43-45-60 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-H260-H314-H318-H335 expand Show data source
H225-H319-H335 expand Show data source
GHS Precautionary statements
P210-P231+P232-P303+P361+P353-P305+P351+P338-P405-P501 expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Concentration
0.5 M in THF expand Show data source
0.5M in THF expand Show data source
Packaging
packaged under Argon in resealable ChemSeal? bottles expand Show data source
Linear Formula
BrC6H4Znl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 497649 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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