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1020966-78-2 molecular structure
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4-bromo-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 797872
Molecular Formular: C8H5BrO2
Molecular Mass: 213.0281
Monoisotopic Mass: 211.9472914
SMILES and InChIs

SMILES:
O1CC(=O)c2c(cccc12)Br
Canonical SMILES:
O=C1COc2c1c(Br)ccc2
InChI:
InChI=1S/C8H5BrO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
InChIKey:
UIGIMSDONVLDBV-UHFFFAOYSA-N

Cite this record

CBID:797872 http://www.chembase.cn/molecule-797872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
4-bromo-2H-1-benzofuran-3-one
Synonyms
4-Bromo-benzofuran-3-one
CAS Number
1020966-78-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9920 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9920 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.75765  H Acceptors
H Donor LogD (pH = 5.5) 1.840914 
LogD (pH = 7.4) 1.685538  Log P 1.8433037 
Molar Refractivity 43.9877 cm3 Polarizability 16.92745 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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