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2199-89-5 molecular structure
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ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate

ChemBase ID: 79405
Molecular Formular: C12H8Br2O4
Molecular Mass: 375.99752
Monoisotopic Mass: 373.87893274
SMILES and InChIs

SMILES:
o1c(=O)c(cc2c1c(cc(c2)Br)Br)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2cc(Br)cc(c2oc1=O)Br
InChI:
InChI=1S/C12H8Br2O4/c1-2-17-11(15)8-4-6-3-7(13)5-9(14)10(6)18-12(8)16/h3-5H,2H2,1H3
InChIKey:
FERPJUOPTLEUDM-UHFFFAOYSA-N

Cite this record

CBID:79405 http://www.chembase.cn/molecule-79405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate
IUPAC Traditional name
ethyl 6,8-dibromo-2-oxochromene-3-carboxylate
Synonyms
ethyl 6,8-dibromo-2-oxo-2H-chromene-3-carboxylate
CAS Number
2199-89-5
MDL Number
MFCD00173736
PubChem SID
162044168
PubChem CID
1241308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1241308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6441433  LogD (pH = 7.4) 3.6441433 
Log P 3.6441433  Molar Refractivity 72.3862 cm3
Polarizability 27.991714 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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