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3282-56-2 molecular structure
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1-tert-butyl-4-nitrobenzene

ChemBase ID: 302011
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3
InChIKey:
XSCPVQNNFLHGHY-UHFFFAOYSA-N

Cite this record

CBID:302011 http://www.chembase.cn/molecule-302011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-4-nitrobenzene
IUPAC Traditional name
4-T-butylnitrobenzene
Synonyms
4-Nitro-tert-butylbenzene
1-tert-Butyl-4-nitrobenzene
1-特-丁基-4-硝基苯
CAS Number
3282-56-2
EC Number
221-922-1
MDL Number
MFCD00041253
Beilstein Number
2047337

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4582863  LogD (pH = 7.4) 3.4582863 
Log P 3.4582863  Molar Refractivity 51.0444 cm3
Polarizability 19.469398 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
265-267°C expand Show data source
Density
1.0586 expand Show data source
Refractive Index
1.5340 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332 expand Show data source
GHS Precautionary statements
P261-P301+P310-P361-P302+P352-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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