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312693-22-4 molecular structure
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6-(bromozincio)-2,2-dimethylhexanenitrile

ChemBase ID: 149450
Molecular Formular: C8H14BrNZn
Molecular Mass: 269.48746
Monoisotopic Mass: 266.96010345
SMILES and InChIs

SMILES:
CC(C)(CCCC[Zn]Br)C#N
Canonical SMILES:
Br[Zn]CCCCC(C#N)(C)C
InChI:
InChI=1S/C8H14N.BrH.Zn/c1-4-5-6-8(2,3)7-9;;/h1,4-6H2,2-3H3;1H;/q;;+1/p-1
InChIKey:
SUZCSISDMZDJQM-UHFFFAOYSA-M

Cite this record

CBID:149450 http://www.chembase.cn/molecule-149450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(bromozincio)-2,2-dimethylhexanenitrile
IUPAC Traditional name
6-(bromozincio)-2,2-dimethylhexanenitrile
Synonyms
5-Cyano-5-methylhexylzinc bromide solution
5-氰基-5-甲基己基溴化锌 溶液
CAS Number
312693-22-4
EC Number
203-726-8
MDL Number
MFCD01311419
PubChem SID
162243615
24873238
PubChem CID
3573561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
498920 external link Add to cart Please log in.
Data Source Data ID
PubChem 3573561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4134  LogD (pH = 7.4) 2.4134 
Log P 2.4134  Molar Refractivity 47.2833 cm3
Polarizability 21.44455 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
0.956 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
16-29-33 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 2056 3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Concentration
0.5 M in THF expand Show data source
Linear Formula
(CH3)2C(CN)(CH2)4ZnBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 498920 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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