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101-63-3 molecular structure
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1-nitro-4-(4-nitrophenoxy)benzene

ChemBase ID: 89379
Molecular Formular: C12H8N2O5
Molecular Mass: 260.20232
Monoisotopic Mass: 260.04332137
SMILES and InChIs

SMILES:
O(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey:
MWAGUKZCDDRDCS-UHFFFAOYSA-N

Cite this record

CBID:89379 http://www.chembase.cn/molecule-89379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-4-(4-nitrophenoxy)benzene
IUPAC Traditional name
1-nitro-4-(4-nitrophenoxy)benzene
Synonyms
4,4'-Dinitrodiphenyl ether
4,4′-Dinitrodiphenyl ether
4,4′-二硝基二苯醚
CAS Number
101-63-3
EC Number
202-961-3
MDL Number
MFCD00059182
PubChem SID
24878159
162076259
PubChem CID
7568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3535013  LogD (pH = 7.4) 3.3535013 
Log P 3.3535013  Molar Refractivity 66.9482 cm3
Polarizability 24.462145 Å3 Polar Surface Area 100.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-145 °C(lit.) expand Show data source
140-145°C expand Show data source
RTECS
KN3450000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Linear Formula
(NO2C6H4)2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536393 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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