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35213-00-4 molecular structure
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2,6-dinitrobenzonitrile

ChemBase ID: 302297
Molecular Formular: C7H3N3O4
Molecular Mass: 193.11642
Monoisotopic Mass: 193.01235559
SMILES and InChIs

SMILES:
c1cc(c(c(c1)[N+](=O)[O-])C#N)[N+](=O)[O-]
Canonical SMILES:
N#Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H
InChIKey:
ZYDGHQSJZAFMLU-UHFFFAOYSA-N

Cite this record

CBID:302297 http://www.chembase.cn/molecule-302297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dinitrobenzonitrile
IUPAC Traditional name
2,6-dinitrobenzonitrile
Synonyms
2,6-Dinitrobenzonitrile
2,6-二硝基苯甲腈
CAS Number
35213-00-4
MDL Number
MFCD00041246
Beilstein Number
2215516

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L12624 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7093104  LogD (pH = 7.4) 1.7093104 
Log P 1.7093104  Molar Refractivity 44.4206 cm3
Polarizability 16.111633 Å3 Polar Surface Area 110.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-150°C expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-33-36/38 expand Show data source
Safety Statements
26-28-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H301-H312-H332-H315-H319-H373 expand Show data source
GHS Precautionary statements
P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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