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911826-36-3 molecular structure
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4-fluoro-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 98853
Molecular Formular: C8H5FO2
Molecular Mass: 152.1225032
Monoisotopic Mass: 152.02735762
SMILES and InChIs

SMILES:
O1c2cccc(c2C(=O)C1)F
Canonical SMILES:
O=C1COc2c1c(F)ccc2
InChI:
InChI=1S/C8H5FO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
InChIKey:
XNMLJZYMKUNKTL-UHFFFAOYSA-N

Cite this record

CBID:98853 http://www.chembase.cn/molecule-98853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
4-fluoro-2H-1-benzofuran-3-one
Synonyms
2,3-Dihydro-4-fluorobenzo[b]furan-3-one
4-Fluorobenzo[b]furan-3(2H)-one
4-Fluorobenzofuran-3(2H)-one
CAS Number
911826-36-3
PubChem SID
162105286
PubChem CID
45122651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45122651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3680563  H Acceptors
H Donor LogD (pH = 5.5) 1.2114159 
LogD (pH = 7.4) 0.90059555  Log P 1.217253 
Molar Refractivity 36.5813 cm3 Polarizability 13.751714 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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