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2486-07-9 molecular structure
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2,4-dinitro-1-phenoxybenzene

ChemBase ID: 148607
Molecular Formular: C12H8N2O5
Molecular Mass: 260.20232
Monoisotopic Mass: 260.04332137
SMILES and InChIs

SMILES:
c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H8N2O5/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H
InChIKey:
HQFCELSVOFCACS-UHFFFAOYSA-N

Cite this record

CBID:148607 http://www.chembase.cn/molecule-148607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dinitro-1-phenoxybenzene
IUPAC Traditional name
2,4-dinitrophenyl phenyl ether
Synonyms
2,4-Dinitrophenyl phenyl ether
2,4-二硝基苯基苯基醚
CAS Number
2486-07-9
EC Number
219-627-8
MDL Number
MFCD00075231
PubChem SID
162242782
PubChem CID
75597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
341487 external link Add to cart Please log in.
Data Source Data ID
PubChem 75597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.667492  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 24.466389 Å3
Polar Surface Area 100.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
CZ7847500 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
36 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H8N2O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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