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602-38-0 molecular structure
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1,8-dinitronaphthalene

ChemBase ID: 59390
Molecular Formular: C10H6N2O4
Molecular Mass: 218.16564
Monoisotopic Mass: 218.03275668
SMILES and InChIs

SMILES:
c1ccc2c(c1[N+](=O)[O-])c(ccc2)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]
InChI:
InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
InChIKey:
AVCSMMMOCOTIHF-UHFFFAOYSA-N

Cite this record

CBID:59390 http://www.chembase.cn/molecule-59390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dinitronaphthalene
IUPAC Traditional name
1,8-dinitronaphthalene
Synonyms
1,8-Dinitronaphthalene
CAS Number
602-38-0
EC Number
210-016-1
MDL Number
MFCD00003918
PubChem SID
162064153
PubChem CID
11764

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 21.584902 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
171 - 172°C expand Show data source
Hydrophobicity(logP)
2.802 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
QJ4552000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213245 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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