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605-71-0 molecular structure
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1,5-dinitronaphthalene

ChemBase ID: 85695
Molecular Formular: C10H6N2O4
Molecular Mass: 218.16564
Monoisotopic Mass: 218.03275668
SMILES and InChIs

SMILES:
[N+](=O)(c1c2c(ccc1)c(ccc2)[N+](=O)[O-])[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-]
InChI:
InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
InChIKey:
ZUTCJXFCHHDFJS-UHFFFAOYSA-N

Cite this record

CBID:85695 http://www.chembase.cn/molecule-85695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dinitronaphthalene
IUPAC Traditional name
naphthalene, dinitro-
1,5-dinitronaphthalene
Synonyms
1,5-Dinitronaphthalene
1,5-dinitronaphthalene
1,5-二硝基萘
CAS Number
605-71-0
EC Number
210-095-2
MDL Number
MFCD00003916
Beilstein Number
527184
PubChem SID
162072811
24866375
PubChem CID
11803

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.842691  LogD (pH = 7.4) 2.842691 
Log P 2.842691  Molar Refractivity 55.1492 cm3
Polarizability 21.58463 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213-216 °C(lit.) expand Show data source
214-217 °C expand Show data source
214-218°C expand Show data source
216°C expand Show data source
Density
1.586 expand Show data source
RTECS
QJ4551000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-68-52/53 expand Show data source
41-43-52/53 expand Show data source
R:22 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-36/37-61 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H412 expand Show data source
H341-H315-H319-H335-H402-H412 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C10H6(NO2)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205710 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 42135 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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