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20834-61-1 molecular structure
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2-bromo-4,6-di-tert-butylphenol

ChemBase ID: 78869
Molecular Formular: C14H21BrO
Molecular Mass: 285.21994
Monoisotopic Mass: 284.07757729
SMILES and InChIs

SMILES:
Brc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O
Canonical SMILES:
Brc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
InChIKey:
DIWZVAHZEOFSLS-UHFFFAOYSA-N

Cite this record

CBID:78869 http://www.chembase.cn/molecule-78869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,6-di-tert-butylphenol
IUPAC Traditional name
2-bromo-4,6-di-tert-butylphenol
Synonyms
2,4-Bis(tert-butyl)-6-bromophenol
2-bromo-4,6-di-tert-butylphenol
2-Bromo-4,6-di-tert-butylphenol
2-溴-4,6-二-叔-丁基苯酚
CAS Number
20834-61-1
EC Number
000-000-0
MDL Number
MFCD00051597
Beilstein Number
2100150
PubChem SID
162043632
PubChem CID
519822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.036325  H Acceptors
H Donor LogD (pH = 5.5) 5.52842 
LogD (pH = 7.4) 5.518688  Log P 5.528546 
Molar Refractivity 72.9935 cm3 Polarizability 28.205475 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
55-59°C expand Show data source
56-57°C expand Show data source
57 - 59°C expand Show data source
Hydrophobicity(logP)
5.907 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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