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82235-82-3 molecular structure
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6-bromo-1,4-dioxaspiro[4.4]nonane

ChemBase ID: 64976
Molecular Formular: C7H11BrO2
Molecular Mass: 207.06504
Monoisotopic Mass: 205.99424159
SMILES and InChIs

SMILES:
C1OC2(OC1)C(CCC2)Br
Canonical SMILES:
BrC1CCCC21OCCO2
InChI:
InChI=1S/C7H11BrO2/c8-6-2-1-3-7(6)9-4-5-10-7/h6H,1-5H2
InChIKey:
DXVRAPHFXNUTFE-UHFFFAOYSA-N

Cite this record

CBID:64976 http://www.chembase.cn/molecule-64976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,4-dioxaspiro[4.4]nonane
IUPAC Traditional name
6-bromo-1,4-dioxaspiro[4.4]nonane
Synonyms
6-Bromo-1,4-dioxaspiro[4.4]nonane
CAS Number
82235-82-3
MDL Number
MFCD13151994
PubChem SID
162030715
PubChem CID
12938387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070307 external link Add to cart Please log in.
Data Source Data ID
PubChem 12938387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9976509  LogD (pH = 7.4) 1.9976509 
Log P 1.9976509  Molar Refractivity 41.1816 cm3
Polarizability 16.436947 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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