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77055-30-2 molecular structure
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5-tert-butyl-2-methoxy-1,3-dinitrobenzene

ChemBase ID: 151918
Molecular Formular: C11H14N2O5
Molecular Mass: 254.23926
Monoisotopic Mass: 254.09027156
SMILES and InChIs

SMILES:
CC(C)(C)c1cc(c(c(c1)[N+](=O)[O-])OC)[N+](=O)[O-]
Canonical SMILES:
COc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI:
InChI=1S/C11H14N2O5/c1-11(2,3)7-5-8(12(14)15)10(18-4)9(6-7)13(16)17/h5-6H,1-4H3
InChIKey:
OPKICKIJGJZVTG-UHFFFAOYSA-N

Cite this record

CBID:151918 http://www.chembase.cn/molecule-151918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-2-methoxy-1,3-dinitrobenzene
IUPAC Traditional name
5-tert-butyl-2-methoxy-1,3-dinitrobenzene
Synonyms
5-(tert-Butyl)-2-methoxy-1,3-dinitrobenzene
4-tert-Butyl-2,6-dinitroanisole
4-叔丁基-2,6-二硝基苯甲醚
CAS Number
77055-30-2
MDL Number
MFCD00185596
PubChem SID
162246064
24880253
PubChem CID
4252602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4252602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2405992  LogD (pH = 7.4) 3.2405992 
Log P 3.2405992  Molar Refractivity 63.8281 cm3
Polarizability 23.980894 Å3 Polar Surface Area 95.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-101 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
(CH3)3CC6H2(NO2)2OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565687 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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