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51335-89-8 molecular structure
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1-[5-(4-bromophenyl)thiophen-2-yl]ethan-1-one

ChemBase ID: 247451
Molecular Formular: C12H9BrOS
Molecular Mass: 281.16826
Monoisotopic Mass: 279.95574791
SMILES and InChIs

SMILES:
s1c(ccc1c1ccc(cc1)Br)C(=O)C
Canonical SMILES:
Brc1ccc(cc1)c1ccc(s1)C(=O)C
InChI:
InChI=1S/C12H9BrOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKey:
RNENYJYSRLPCPQ-UHFFFAOYSA-N

Cite this record

CBID:247451 http://www.chembase.cn/molecule-247451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(4-bromophenyl)thiophen-2-yl]ethan-1-one
IUPAC Traditional name
1-[5-(4-bromophenyl)thiophen-2-yl]ethanone
Synonyms
1-[5-(4-bromophenyl)thien-2-yl]ethanone
CAS Number
51335-89-8
MDL Number
MFCD01184548
PubChem SID
164303361
PubChem CID
4231783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12691 external link Add to cart Please log in.
Data Source Data ID
PubChem 4231783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.012829  H Acceptors
H Donor LogD (pH = 5.5) 3.8564587 
LogD (pH = 7.4) 3.8564587  Log P 3.8564587 
Molar Refractivity 65.8938 cm3 Polarizability 26.38361 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.325 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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