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15052-28-5 molecular structure
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2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one

ChemBase ID: 302168
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
CC(C)(C)C1=C/C(=N\O)/C=C(C1=O)C(C)(C)C
Canonical SMILES:
O/N=C/1\C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,17H,1-6H3
InChIKey:
FXYZTGVHLFVVNN-UHFFFAOYSA-N

Cite this record

CBID:302168 http://www.chembase.cn/molecule-302168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one
IUPAC Traditional name
2,6-di-tert-butyl-4-(hydroxyimino)cyclohexa-2,5-dien-1-one
Synonyms
2,6-Di-tert-butyl-p-benzoquinone-4-oxime
2,6-二-叔-丁基-邻-苯醌-4-肟
CAS Number
15052-28-5
EC Number
000-000-0
MDL Number
MFCD00135757
Beilstein Number
1966406

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.626735  H Acceptors
H Donor LogD (pH = 5.5) 3.8876414 
LogD (pH = 7.4) 3.8630419  Log P 3.8879642 
Molar Refractivity 70.8141 cm3 Polarizability 26.79486 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-220°C 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
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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