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131379-17-4 molecular structure
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bromo(2-cyanophenyl)zinc

ChemBase ID: 145892
Molecular Formular: C7H4BrNZn
Molecular Mass: 247.39736
Monoisotopic Mass: 244.88185313
SMILES and InChIs

SMILES:
c1ccc(c(c1)C#N)[Zn]Br
Canonical SMILES:
N#Cc1ccccc1[Zn]Br
InChI:
InChI=1S/C7H4N.BrH.Zn/c8-6-7-4-2-1-3-5-7;;/h1-4H;1H;/q;;+1/p-1
InChIKey:
MCKLTJCQYPHJQG-UHFFFAOYSA-M

Cite this record

CBID:145892 http://www.chembase.cn/molecule-145892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(2-cyanophenyl)zinc
IUPAC Traditional name
bromo(2-cyanophenyl)zinc
Synonyms
2-Cyanophenylzinc bromide solution
2-氰基苯基溴化锌 溶液
CAS Number
131379-17-4
EC Number
203-726-8
MDL Number
MFCD00671983
PubChem SID
24874099
162240092
PubChem CID
4229823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
520233 external link Add to cart Please log in.
Data Source Data ID
PubChem 4229823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0073  LogD (pH = 7.4) 2.0073 
Log P 2.0073  Molar Refractivity 39.9311 cm3
Polarizability 18.331179 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.979 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
3399 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-19-36/37 expand Show data source
Safety Statements
16-29-33 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 3399 4.3/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
NCC6H4ZnBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520233 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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