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312693-12-2 molecular structure
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bromo(heptan-4-yl)zinc

ChemBase ID: 150516
Molecular Formular: C7H15BrZn
Molecular Mass: 244.478
Monoisotopic Mass: 241.96485448
SMILES and InChIs

SMILES:
CCCC(CCC)[Zn]Br
Canonical SMILES:
CCCC(CCC)[Zn]Br
InChI:
InChI=1S/C7H15.BrH.Zn/c1-3-5-7-6-4-2;;/h7H,3-6H2,1-2H3;1H;/q;;+1/p-1
InChIKey:
GQRLCMWPERMSRC-UHFFFAOYSA-M

Cite this record

CBID:150516 http://www.chembase.cn/molecule-150516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(heptan-4-yl)zinc
IUPAC Traditional name
bromo(heptan-4-yl)zinc
Synonyms
4-Heptylzinc bromide
1-Propylbutylzinc bromide solution
4-庚基溴化锌
1-丙基丁基溴化锌 溶液
CAS Number
312693-12-2
EC Number
203-726-8
MDL Number
MFCD01311414
PubChem SID
162244677
24873218
PubChem CID
4608375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
498726 external link Add to cart Please log in.
Data Source Data ID
PubChem 4608375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0312  LogD (pH = 7.4) 3.0312 
Log P 3.0312  Molar Refractivity 41.8771 cm3
Polarizability 19.7011 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
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
Storage Temperature
2-8°C expand Show data source
Concentration
0.5 M in THF expand Show data source
Linear Formula
(CH3CH2CH2)2CHZnBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 498726 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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