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220513-49-5 molecular structure
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5-bromo-1,3-dihydro-2-benzofuran

ChemBase ID: 248253
Molecular Formular: C8H7BrO
Molecular Mass: 199.04458
Monoisotopic Mass: 197.96802684
SMILES and InChIs

SMILES:
c12c(ccc(c1)Br)COC2
Canonical SMILES:
Brc1ccc2c(c1)COC2
InChI:
InChI=1S/C8H7BrO/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3H,4-5H2
InChIKey:
NZZWXNMQOCNDKD-UHFFFAOYSA-N

Cite this record

CBID:248253 http://www.chembase.cn/molecule-248253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,3-dihydro-2-benzofuran
IUPAC Traditional name
5-bromo-1,3-dihydro-2-benzofuran
Synonyms
5-bromo-1,3-dihydro-2-benzofuran
5-Bromo-1,3-dihydro-isobenzofuran
CAS Number
220513-49-5
MDL Number
MFCD09842490
PubChem SID
164304163
PubChem CID
52988095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52988095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3690026  LogD (pH = 7.4) 2.3690026 
Log P 2.3690026  Molar Refractivity 43.8025 cm3
Polarizability 16.769257 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.489 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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