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3855-85-4 molecular structure
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6,8-dibromo-3-butanoyl-2H-chromen-2-one

ChemBase ID: 78992
Molecular Formular: C13H10Br2O3
Molecular Mass: 374.0247
Monoisotopic Mass: 371.89966818
SMILES and InChIs

SMILES:
o1c(=O)c(cc2cc(cc(c12)Br)Br)C(=O)CCC
Canonical SMILES:
CCCC(=O)c1cc2cc(Br)cc(c2oc1=O)Br
InChI:
InChI=1S/C13H10Br2O3/c1-2-3-11(16)9-5-7-4-8(14)6-10(15)12(7)18-13(9)17/h4-6H,2-3H2,1H3
InChIKey:
JOMXLHCIWLDDIM-UHFFFAOYSA-N

Cite this record

CBID:78992 http://www.chembase.cn/molecule-78992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,8-dibromo-3-butanoyl-2H-chromen-2-one
IUPAC Traditional name
6,8-dibromo-3-butanoylchromen-2-one
Synonyms
6,8-dibromo-3-butyryl-2H-chromen-2-one
CAS Number
3855-85-4
MDL Number
MFCD00052895
PubChem SID
162043755
PubChem CID
2774538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.611511  H Acceptors
H Donor LogD (pH = 5.5) 4.382838 
LogD (pH = 7.4) 4.382838  Log P 4.382838 
Molar Refractivity 75.6475 cm3 Polarizability 28.99234 Å3
Polar Surface Area 43.37 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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