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152269-98-2 molecular structure
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1,4-dibromo-2,5-bis(decyloxy)benzene

ChemBase ID: 152978
Molecular Formular: C26H44Br2O2
Molecular Mass: 548.43436
Monoisotopic Mass: 546.17080465
SMILES and InChIs

SMILES:
CCCCCCCCCCOc1cc(c(cc1Br)OCCCCCCCCCC)Br
Canonical SMILES:
CCCCCCCCCCOc1cc(Br)c(cc1Br)OCCCCCCCCCC
InChI:
InChI=1S/C26H44Br2O2/c1-3-5-7-9-11-13-15-17-19-29-25-21-24(28)26(22-23(25)27)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKey:
JFMBJLMINSDIQC-UHFFFAOYSA-N

Cite this record

CBID:152978 http://www.chembase.cn/molecule-152978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo-2,5-bis(decyloxy)benzene
IUPAC Traditional name
1,4-dibromo-2,5-bis(decyloxy)benzene
Synonyms
1,4-Dibromo-2,5-bis(decyloxy)benzene
1,4-二溴-2,5-二(癸氧基)苯
CAS Number
152269-98-2
MDL Number
MFCD04039967
PubChem SID
162247119
24880924
PubChem CID
5156492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
578371 external link Add to cart Please log in.
Data Source Data ID
PubChem 5156492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.178031  LogD (pH = 7.4) 11.178031 
Log P 11.178031  Molar Refractivity 137.1892 cm3
Polarizability 53.934643 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-76 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(Br)2C6H2[O(CH2)9CH3]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578371 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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