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57681-57-9 molecular structure
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1-(3,4-dibromothiophen-2-yl)ethan-1-one

ChemBase ID: 42725
Molecular Formular: C6H4Br2OS
Molecular Mass: 283.96836
Monoisotopic Mass: 281.83495975
SMILES and InChIs

SMILES:
c1(c(c(cs1)Br)Br)C(=O)C
Canonical SMILES:
CC(=O)c1scc(c1Br)Br
InChI:
InChI=1S/C6H4Br2OS/c1-3(9)6-5(8)4(7)2-10-6/h2H,1H3
InChIKey:
SXIYNKNSROWNBX-UHFFFAOYSA-N

Cite this record

CBID:42725 http://www.chembase.cn/molecule-42725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dibromothiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(3,4-dibromothiophen-2-yl)ethanone
Synonyms
1-(3,4-Dibromo-2-thienyl)-1-ethanone
CAS Number
57681-57-9
MDL Number
MFCD06659618
PubChem SID
162047488
PubChem CID
2764572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.411818  H Acceptors
H Donor LogD (pH = 5.5) 2.9812799 
LogD (pH = 7.4) 2.9812799  Log P 2.9812799 
Molar Refractivity 48.5963 cm3 Polarizability 18.879534 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78 - 80 °C expand Show data source
78-80°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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