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614-45-9 molecular structure
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tert-butyl benzenecarboperoxoate

ChemBase ID: 110388
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
CC(C)(C)OOC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)OOC(C)(C)C
InChI:
InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey:
GJBRNHKUVLOCEB-UHFFFAOYSA-N

Cite this record

CBID:110388 http://www.chembase.cn/molecule-110388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl benzenecarboperoxoate
IUPAC Traditional name
benzoyl T-butyl peroxide
Synonyms
tert-Butyl perbenzoate
tert-Butyl peroxybenzoate
Luperox® P, tert-Butyl peroxybenzoate
tert-Butyl peroxybenzoate
tert-BUTYL PERBENZOATE
tert-butyl benzenecarboperoxoate
过氧化叔丁基苯甲酸酯
过氧化苯甲酸叔丁酯
过氧化苯甲酸叔丁酯 (Luperox® P)
过氧化苯甲酸叔丁酯
CAS Number
614-45-9
EC Number
210-382-2
MDL Number
MFCD00008802
Beilstein Number
1342734
PubChem SID
24849787
24886809
162096435
PubChem CID
11966

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1817853  LogD (pH = 7.4) 3.1817853 
Log P 3.1817853  Molar Refractivity 53.2391 cm3
Polarizability 20.96212 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
6-8°C expand Show data source
Boiling Point
75-76 °C/0.2 mmHg(lit.) expand Show data source
75-76°C/0.2mm expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93°C(199°F) expand Show data source
Density
1.021 g/mL at 25 °C(lit.) expand Show data source
1.042 expand Show data source
Refractive Index
1.4990 expand Show data source
n20/D 1.499(lit.) expand Show data source
n20/D 1.50 expand Show data source
Vapor Pressure
3.36 mmHg ( 50 °C) expand Show data source
Vapor Density
6.7 (vs air) expand Show data source
Hydrophobicity(logP)
2.559 expand Show data source
RTECS
SD9450000 expand Show data source
European Hazard Symbols
Explosive Explosive (E) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Oxidising Oxidising (O) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3103 expand Show data source
UN3103 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
5.2 expand Show data source
Packing Group
II expand Show data source
Risk Statements
2-7-22-36/38 expand Show data source
2-7-38-43-50 expand Show data source
7-38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
3/7-14-26-36/37 expand Show data source
7-17-26-35-36/37/39-39-47-61 expand Show data source
7-17-36/37/39-47 expand Show data source
S:25-26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS01 expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H200-H242-H302-H315-H319-H227 expand Show data source
H241-H242-H315-H317-H400 expand Show data source
H242-H315-H317-H400 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P373-P401A-P410-P501A expand Show data source
P220-P273-P280-P410-P411 + P235-P420 expand Show data source
P220-P273-P280-P410-P420 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3103 5.2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (RT) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~2% tert-butyl benzoate expand Show data source
Linear Formula
C6H5COOOC(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214815 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 159042 external link
Application
Polymerization and cross-linking catalyst.
Packaging
5, 100, 500 g in poly bottle
Legal Information
Product of Arkema Inc.
Luperox is a registered trademark of Arkema Inc.
Sigma Aldrich - 77200 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For free-radical allylic benzoyloxylation of cyclohexene, promoted by CuBr, and references for preparation of benzoyloxy derivatives of other classes of compound including hydrocarbons, esters, ethers, sulfides, amides, etc., see: Org. Synth. Coll., 5, 70 (1973). The reaction with alkenes is also efficiently promoted by a complex of Cu(OTf)2 with DBN or DBU: Tetrahedron Lett., 37, 8435 (1996). For a review of acyloxylation at carbon, see: Synthesis, 1 (1972).
  • • In the presence of CuBr, effects dehydrogenation of oxazolines and thioazolines to the aromatized systems: J. Org. Chem., 61, 8207 (1996).
  • • Promotes Pd-catalyzed oxidative coupling of electron-rich aromatics with electron-deficient alkenes: Tetrahedron, 40, 2699 (1984).
  • • Promotes the free-radical addition of bisulfite to vinyltrimethylsilane, in an improved preparation of 2-(TMS)ethanesulfonyl chloride: Org. Synth., 75, 161 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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