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86-76-0 molecular structure
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4-bromo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

ChemBase ID: 180429
Molecular Formular: C12H7BrO
Molecular Mass: 247.08738
Monoisotopic Mass: 245.96802684
SMILES and InChIs

SMILES:
o1c2c(c3c1cccc3)cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)c1ccccc1o2
InChI:
InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey:
CRJISNQTZDMKQD-UHFFFAOYSA-N

Cite this record

CBID:180429 http://www.chembase.cn/molecule-180429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
IUPAC Traditional name
2-bromodibenzofuran
Synonyms
2-Bromodibenzo[b,d]furan
2-Bromodibenzofuran
CAS Number
86-76-0
MDL Number
MFCD00092338
PubChem SID
164236339
PubChem CID
6856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9199998  LogD (pH = 7.4) 3.9199998 
Log P 3.9199998  Molar Refractivity 58.8496 cm3
Polarizability 24.862625 Å3 Polar Surface Area 13.14 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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