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1139-52-2 molecular structure
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4-bromo-2,6-di-tert-butylphenol

ChemBase ID: 78995
Molecular Formular: C14H21BrO
Molecular Mass: 285.21994
Monoisotopic Mass: 284.07757729
SMILES and InChIs

SMILES:
Oc1c(cc(cc1C(C)(C)C)Br)C(C)(C)C
Canonical SMILES:
Brc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI:
InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey:
SSQQUEKFNSJLKX-UHFFFAOYSA-N

Cite this record

CBID:78995 http://www.chembase.cn/molecule-78995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-di-tert-butylphenol
IUPAC Traditional name
4-bromo-2,6-di-tert-butylphenol
Synonyms
4-Bromo-2,6-di(tert-butyl)phenol
4-Bromo-2,6-di-tert-butylphenol
4-Bromo-2,6-di-tert-butylphenol
4-溴-2,6-二-叔-丁基苯酚
4-溴-2,6-二-叔丁基苯酚
CAS Number
1139-52-2
EC Number
214-521-8
MDL Number
MFCD00051598
Beilstein Number
2051052
PubChem SID
162043758
24864590
PubChem CID
70829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.353087  H Acceptors
H Donor LogD (pH = 5.5) 5.5285397 
LogD (pH = 7.4) 5.5280647  Log P 5.528546 
Molar Refractivity 72.9935 cm3 Polarizability 28.199417 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-83 °C (dec.)(lit.) expand Show data source
78-83°C expand Show data source
81-85°C expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
BrC6H2[C(CH3)3]2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 394378 external link
Packaging
25, 100 g in glass bottle
Application
Used with trimethylaluminum (cat. 268569) to prepare a wide range of carbonyl compounds via the selective rearrangement of epoxides.1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction with trimethylaluminum gives the methylaluminum bis(aryloxide) which is a useful catalyst for the rearrangement of epoxides to aldehydes: Org. Synth. Coll., 9, 356 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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