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26028-36-4 molecular structure
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methyl 5-bromo-1-benzofuran-2-carboxylate

ChemBase ID: 162759
Molecular Formular: C10H7BrO3
Molecular Mass: 255.06478
Monoisotopic Mass: 253.95785608
SMILES and InChIs

SMILES:
c1c(cc2c(c1)oc(c2)C(=O)OC)Br
Canonical SMILES:
COC(=O)c1cc2c(o1)ccc(c2)Br
InChI:
InChI=1S/C10H7BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKey:
ZZDBMDNRQQDSKG-UHFFFAOYSA-N

Cite this record

CBID:162759 http://www.chembase.cn/molecule-162759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-1-benzofuran-2-carboxylate
IUPAC Traditional name
methyl 5-bromo-1-benzofuran-2-carboxylate
Synonyms
5-Bromo-2-benzofurancarboxylic Acid Methyl Ester
5-Bromobenzofuran-2-carboxylic Acid Methyl Ester
CAS Number
26028-36-4
PubChem SID
162256894
PubChem CID
620341

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B680240 external link Add to cart
PubChem 620341 external link
Data Source Data ID Price
TRC
B680240 external link Add to cart Please log in.
Data Source Data ID
PubChem 620341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 54.4247 cm3 Polarizability 21.954405 Å3
Polar Surface Area 39.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.8246 
LogD (pH = 7.4) 2.8246  Log P 2.8246 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B680240 external link
5-Bromobenzofuran-2-carboxylic acid methyl ester is used in the synthesis of biscationic, trypanocidal 1-benzofuran compounds.

REFERENCES

REFERENCES

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  • • Aurozo, A., et al.: Eur. J. Med. Chem., 10, 182 (1975)
  • • Dann, O., et al.: Liebigs Annalen der Chemie, (1975), 1836 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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