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868755-47-9 molecular structure
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2-bromo-1-[4-(furan-2-yl)phenyl]ethan-1-one

ChemBase ID: 92610
Molecular Formular: C12H9BrO2
Molecular Mass: 265.10266
Monoisotopic Mass: 263.97859153
SMILES and InChIs

SMILES:
o1cccc1c1ccc(cc1)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1ccc(cc1)c1ccco1
InChI:
InChI=1S/C12H9BrO2/c13-8-11(14)9-3-5-10(6-4-9)12-2-1-7-15-12/h1-7H,8H2
InChIKey:
SONOLDBWXMKWPY-UHFFFAOYSA-N

Cite this record

CBID:92610 http://www.chembase.cn/molecule-92610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-[4-(furan-2-yl)phenyl]ethan-1-one
IUPAC Traditional name
2-bromo-1-[4-(furan-2-yl)phenyl]ethanone
Synonyms
2-bromo-1-[4-(2-furyl)phenyl]ethanone
2-Bromo-1-[4-(2-furyl)phenyl]ethanone
4-(2-Furyl)phenacyl bromide, tech
CAS Number
868755-47-9
MDL Number
MFCD08435854
PubChem SID
162079308
PubChem CID
18525721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.339202  H Acceptors
H Donor LogD (pH = 5.5) 2.9612045 
LogD (pH = 7.4) 2.9612043  Log P 2.9612045 
Molar Refractivity 61.7246 cm3 Polarizability 24.499647 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
85-88°C expand Show data source
Purity
Tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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