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449185-77-7 molecular structure
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6-bromo-4H-3,1-benzoxazin-4-one

ChemBase ID: 67604
Molecular Formular: C8H4BrNO2
Molecular Mass: 226.02686
Monoisotopic Mass: 224.94254037
SMILES and InChIs

SMILES:
n1coc(=O)c2c1ccc(c2)Br
Canonical SMILES:
Brc1ccc2c(c1)c(=O)ocn2
InChI:
InChI=1S/C8H4BrNO2/c9-5-1-2-7-6(3-5)8(11)12-4-10-7/h1-4H
InChIKey:
RJIZHRFAWBZRDN-UHFFFAOYSA-N

Cite this record

CBID:67604 http://www.chembase.cn/molecule-67604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4H-3,1-benzoxazin-4-one
IUPAC Traditional name
6-bromo-3,1-benzoxazin-4-one
Synonyms
6-Bromo-4H-3,1-benzoxazin-4-one
CAS Number
449185-77-7
MDL Number
MFCD02966762
PubChem SID
162033339
PubChem CID
56923660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56923660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.222655  LogD (pH = 7.4) 2.222655 
Log P 2.222655  Molar Refractivity 48.5724 cm3
Polarizability 17.683697 Å3 Polar Surface Area 38.66 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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