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54450-20-3 molecular structure
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5-bromo-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 67854
Molecular Formular: C8H5BrO2
Molecular Mass: 213.0281
Monoisotopic Mass: 211.9472914
SMILES and InChIs

SMILES:
O1CC(=O)c2c1ccc(c2)Br
Canonical SMILES:
Brc1ccc2c(c1)C(=O)CO2
InChI:
InChI=1S/C8H5BrO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
InChIKey:
UXUCDQLDYILHQI-UHFFFAOYSA-N

Cite this record

CBID:67854 http://www.chembase.cn/molecule-67854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
5-bromo-2H-1-benzofuran-3-one
Synonyms
5-Bromo-3(2H)-benzofuranone
5-Bromobenzofuran-3(2H)-one
5-Bromocoumaran-3-one
5-Bromo-1-benzofuran-3(2H)-one
5-Bromobenzo[b]furan-3(2H)-one
5-bromo-2,3-dihydro-1-benzofuran-3-one
CAS Number
54450-20-3
MDL Number
MFCD06738724
PubChem SID
162033589
PubChem CID
10512748

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.038593  H Acceptors
H Donor LogD (pH = 5.5) 1.8420507 
LogD (pH = 7.4) 1.753595  Log P 1.8433037 
Molar Refractivity 43.9877 cm3 Polarizability 16.924639 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
Hydrophobicity(logP)
2.263 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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