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3463-35-2 molecular structure
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1,4-di-tert-butyl-2-nitrobenzene

ChemBase ID: 149568
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(c(c1)[N+](=O)[O-])C(C)(C)C
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C14H21NO2/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h7-9H,1-6H3
InChIKey:
LXBUSXRSPLOXCP-UHFFFAOYSA-N

Cite this record

CBID:149568 http://www.chembase.cn/molecule-149568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-di-tert-butyl-2-nitrobenzene
IUPAC Traditional name
1,4-di-tert-butyl-2-nitrobenzene
Synonyms
2,5-Di-tert-butylnitrobenzene
2,5-二叔丁基硝基苯
CAS Number
3463-35-2
MDL Number
MFCD00010337
PubChem SID
24856669
162243733
PubChem CID
137948

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
275743 external link Add to cart Please log in.
Data Source Data ID
PubChem 137948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0033426  LogD (pH = 7.4) 5.0033426 
Log P 5.0033426  Molar Refractivity 70.7145 cm3
Polarizability 26.75735 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 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
[(CH3)3C]2C6H3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 275743 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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