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58235-80-6 molecular structure
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methyl 4-bromofuran-2-carboxylate

ChemBase ID: 69264
Molecular Formular: C6H5BrO3
Molecular Mass: 205.0061
Monoisotopic Mass: 203.94220602
SMILES and InChIs

SMILES:
o1c(cc(c1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(co1)Br
InChI:
InChI=1S/C6H5BrO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
InChIKey:
RKEXKLRKXLRNMV-UHFFFAOYSA-N

Cite this record

CBID:69264 http://www.chembase.cn/molecule-69264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromofuran-2-carboxylate
IUPAC Traditional name
methyl 4-bromofuran-2-carboxylate
Synonyms
Methyl 4-bromofuran-2-carboxylate
CAS Number
58235-80-6
MDL Number
MFCD00092559
PubChem SID
162034991
PubChem CID
12239443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12239443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.805722  LogD (pH = 7.4) 1.805722 
Log P 1.805722  Molar Refractivity 38.097 cm3
Polarizability 14.764767 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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