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3199-50-6 molecular structure
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1-(5-bromofuran-2-yl)ethan-1-one

ChemBase ID: 251396
Molecular Formular: C6H5BrO2
Molecular Mass: 189.0067
Monoisotopic Mass: 187.9472914
SMILES and InChIs

SMILES:
c1(oc(cc1)Br)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(o1)Br
InChI:
InChI=1S/C6H5BrO2/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey:
CASNGOWLOZSVMA-UHFFFAOYSA-N

Cite this record

CBID:251396 http://www.chembase.cn/molecule-251396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromofuran-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-bromofuran-2-yl)ethanone
Synonyms
1-(5-bromofuran-2-yl)ethan-1-one
1-(5-BROMO-2-FURYL)ETHANONE
CAS Number
3199-50-6
MDL Number
MFCD06657513
PubChem SID
164307306
PubChem CID
11030585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11030585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.218051  H Acceptors
H Donor LogD (pH = 5.5) 1.0602481 
LogD (pH = 7.4) 1.060248  Log P 1.0602481 
Molar Refractivity 36.2565 cm3 Polarizability 14.029376 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.696 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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