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60770-51-6 molecular structure
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5-iodo-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 797098
Molecular Formular: C8H5IO2
Molecular Mass: 260.02857
Monoisotopic Mass: 259.9334274
SMILES and InChIs

SMILES:
O1CC(=O)c2cc(ccc12)I
Canonical SMILES:
Ic1ccc2c(c1)C(=O)CO2
InChI:
InChI=1S/C8H5IO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
InChIKey:
JEHKHXISMMCMEU-UHFFFAOYSA-N

Cite this record

CBID:797098 http://www.chembase.cn/molecule-797098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
5-iodo-2H-1-benzofuran-3-one
Synonyms
5-Iodo-3(2H)-benzofuranone
CAS Number
60770-51-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5764 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5764 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.046226  H Acceptors
H Donor LogD (pH = 5.5) 2.0022643 
LogD (pH = 7.4) 1.9152005  Log P 2.0034955 
Molar Refractivity 49.7274 cm3 Polarizability 19.293242 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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