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4074-25-3 molecular structure
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1,3,5-tri-tert-butyl-2-nitrobenzene

ChemBase ID: 150133
Molecular Formular: C18H29NO2
Molecular Mass: 291.42836
Monoisotopic Mass: 291.21982917
SMILES and InChIs

SMILES:
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C
Canonical SMILES:
[O-][N+](=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKey:
IMDZOFHRUMJNQR-UHFFFAOYSA-N

Cite this record

CBID:150133 http://www.chembase.cn/molecule-150133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-tri-tert-butyl-2-nitrobenzene
IUPAC Traditional name
1,3,5-tri-tert-butyl-2-nitrobenzene
Synonyms
2,4,6-Tri-tert-butylnitrobenzene
2,4,6-三叔丁基硝基苯
CAS Number
4074-25-3
EC Number
223-789-5
MDL Number
MFCD00008818
PubChem SID
24853363
162244295
PubChem CID
77691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
223042 external link Add to cart Please log in.
Data Source Data ID
PubChem 77691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 34.05304 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
LogD (pH = 5.5) 6.548399  LogD (pH = 7.4) 6.548399 
Log P 6.548399  Molar Refractivity 89.3804 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205-206 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
99% expand Show data source
Linear Formula
[(CH3)3C]3C6H2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 223042 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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