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90267-03-1 molecular structure
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1-bromo-3,5-diethylbenzene

ChemBase ID: 88545
Molecular Formular: C10H13Br
Molecular Mass: 213.11422
Monoisotopic Mass: 212.02006242
SMILES and InChIs

SMILES:
Brc1cc(cc(c1)CC)CC
Canonical SMILES:
CCc1cc(CC)cc(c1)Br
InChI:
InChI=1S/C10H13Br/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7H,3-4H2,1-2H3
InChIKey:
GJZCXWCBZPSQEV-UHFFFAOYSA-N

Cite this record

CBID:88545 http://www.chembase.cn/molecule-88545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,5-diethylbenzene
IUPAC Traditional name
1-bromo-3,5-diethylbenzene
Synonyms
1-Bromo-3,5-diethylbenzene
3,5-Diethylbromobenzene 95%
CAS Number
90267-03-1
MDL Number
MFCD08062420
PubChem SID
162075483
PubChem CID
11959029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11959029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6579785  LogD (pH = 7.4) 4.6579785 
Log P 4.6579785  Molar Refractivity 52.9652 cm3
Polarizability 20.232903 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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