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54113-41-6 molecular structure
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methyl 4,5-dibromofuran-2-carboxylate

ChemBase ID: 288548
Molecular Formular: C6H4Br2O3
Molecular Mass: 283.90216
Monoisotopic Mass: 281.85271799
SMILES and InChIs

SMILES:
COC(=O)c1cc(Br)c(Br)o1
Canonical SMILES:
COC(=O)c1oc(c(c1)Br)Br
InChI:
InChI=1S/C6H4Br2O3/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
InChIKey:
OIOPUTCGINQNRL-UHFFFAOYSA-N

Cite this record

CBID:288548 http://www.chembase.cn/molecule-288548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,5-dibromofuran-2-carboxylate
IUPAC Traditional name
methyl 4,5-dibromofuran-2-carboxylate
Synonyms
Methyl 4,5-dibromo-2-furoate
CAS Number
54113-41-6
PubChem SID
180674079
PubChem CID
4135083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208804 Please log in.
Data Source Data ID
PubChem 4135083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.27483  LogD (pH = 7.4) 2.27483 
Log P 2.27483  Molar Refractivity 45.5018 cm3
Polarizability 18.029354 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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