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402828-41-5 molecular structure
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11-({11-[(2-bromo-2-methylpropanoyl)oxy]undecyl}disulfanyl)undecyl 2-bromo-2-methylpropanoate

ChemBase ID: 143433
Molecular Formular: C30H56Br2O4S2
Molecular Mass: 704.70124
Monoisotopic Mass: 702.19867627
SMILES and InChIs

SMILES:
CC(C)(C(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)C(C)(C)Br)Br
Canonical SMILES:
O=C(C(Br)(C)C)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)C(Br)(C)C
InChI:
InChI=1S/C30H56Br2O4S2/c1-29(2,31)27(33)35-23-19-15-11-7-5-9-13-17-21-25-37-38-26-22-18-14-10-6-8-12-16-20-24-36-28(34)30(3,4)32/h5-26H2,1-4H3
InChIKey:
IEGYEGYUHSQEAZ-UHFFFAOYSA-N

Cite this record

CBID:143433 http://www.chembase.cn/molecule-143433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-({11-[(2-bromo-2-methylpropanoyl)oxy]undecyl}disulfanyl)undecyl 2-bromo-2-methylpropanoate
IUPAC Traditional name
11-({11-[(2-bromo-2-methylpropanoyl)oxy]undecyl}disulfanyl)undecyl 2-bromo-2-methylpropanoate
Synonyms
DTBU
11,11′-Dithiobis[1-(2-bromo-2-methylpropionyloxy)undecane]
Bis[2-(2-bromoisobutyryloxy)undecyl] disulfide
11,11'-二硫代二[1-(2-溴-2-甲基丙酰氧基)十一烷]
双[2-(2-溴异丁氧基)十一烷基]二硫化物
CAS Number
402828-41-5
PubChem SID
162237652
PubChem CID
20605358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
733350 external link Add to cart Please log in.
Data Source Data ID
PubChem 20605358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.627998  LogD (pH = 7.4) 11.627998 
Log P 11.627998  Molar Refractivity 175.301 cm3
Polarizability 68.97844 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 29  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
: soluble1.500 at 20 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.177 g/mL at 25 °C 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C30H56Br2O4S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 733350 external link
Application
Atom Transfer Radical Polymerization (ATRP) initiator commonly used to functionalize noble metal surfaces. This can also be used to introduce temperature and light sensitive regions to cleave the polymer.
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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