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774220-36-9 molecular structure
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4-bromo-2,3-dihydro-1-benzofuran

ChemBase ID: 162833
Molecular Formular: C8H7BrO
Molecular Mass: 199.04458
Monoisotopic Mass: 197.96802684
SMILES and InChIs

SMILES:
c1cc(c2c(c1)OCC2)Br
Canonical SMILES:
Brc1cccc2c1CCO2
InChI:
InChI=1S/C8H7BrO/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3H,4-5H2
InChIKey:
FLJVEXCGBADRNM-UHFFFAOYSA-N

Cite this record

CBID:162833 http://www.chembase.cn/molecule-162833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,3-dihydro-1-benzofuran
IUPAC Traditional name
4-bromo-2,3-dihydro-1-benzofuran
Synonyms
4-Bromo-2,3-dihydrobenzofuran
4-bromo-2,3-dihydro-1-benzofuran
4-Bromo-2,3-dihydro-benzofuran
CAS Number
774220-36-9
PubChem SID
162256968
PubChem CID
53350366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53350366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6242156  LogD (pH = 7.4) 2.6242156 
Log P 2.6242156  Molar Refractivity 43.4536 cm3
Polarizability 16.695824 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B683475 external link
Benzofuran derivative used in the synthesis of melatonin receptor agonist and sodium hydrogen exchange compounds.

REFERENCES

REFERENCES

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  • • Deshpande, P.P. et al.: J. Indust. Microbiol. Biotech., 35, 901 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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