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34773-51-8 molecular structure
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1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 52765
Molecular Formular: C6H2BrF3OS
Molecular Mass: 259.0436896
Monoisotopic Mass: 257.89618234
SMILES and InChIs

SMILES:
c1(ccc(s1)Br)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccc(s1)Br
InChI:
InChI=1S/C6H2BrF3OS/c7-4-2-1-3(12-4)5(11)6(8,9)10/h1-2H
InChIKey:
QXMOQHVZCMIYOZ-UHFFFAOYSA-N

Cite this record

CBID:52765 http://www.chembase.cn/molecule-52765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethanone
Synonyms
1-(5-Bromothiophen-2-yl)-2,2,2-trifluoroethanone
1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one
CAS Number
34773-51-8
MDL Number
MFCD07380810
PubChem SID
162057528
PubChem CID
19971587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19971587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5108519  LogD (pH = 7.4) 3.5108519 
Log P 3.5108519  Molar Refractivity 41.1436 cm3
Polarizability 15.6853695 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)
Hydrophobicity(logP)
2.824 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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