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352530-37-1 molecular structure
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bromo[5-(ethoxycarbonyl)thiophen-2-yl]zinc

ChemBase ID: 139623
Molecular Formular: C7H7BrO2SZn
Molecular Mass: 300.47828
Monoisotopic Mass: 297.86415446
SMILES and InChIs

SMILES:
CCOC(=O)c1ccc(s1)[Zn]Br
Canonical SMILES:
CCOC(=O)c1ccc(s1)[Zn]Br
InChI:
InChI=1S/C7H7O2S.BrH.Zn/c1-2-9-7(8)6-4-3-5-10-6;;/h3-4H,2H2,1H3;1H;/q;;+1/p-1
InChIKey:
CWKQCJOCFKKLMC-UHFFFAOYSA-M

Cite this record

CBID:139623 http://www.chembase.cn/molecule-139623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo[5-(ethoxycarbonyl)thiophen-2-yl]zinc
IUPAC Traditional name
bromo[5-(ethoxycarbonyl)thiophen-2-yl]zinc
Synonyms
5-Ethoxycarbonyl-2-thienylzinc bromide solution
5-乙氧羰基-2-噻吩基溴化锌 溶液
CAS Number
352530-37-1
MDL Number
MFCD02260182
PubChem SID
162233871
24877970
PubChem CID
16216970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
533548 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4295  LogD (pH = 7.4) 2.4295 
Log P 2.4295  Molar Refractivity 47.0332 cm3
Polarizability 21.70119 Å3 Polar Surface Area 26.3 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
0.994 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
16-26 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
Empirical Formula (Hill Notation)
C7H7BrO2SZn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533548 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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