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19235-88-2 molecular structure
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4-nitropyridine-2-carbonitrile

ChemBase ID: 141112
Molecular Formular: C6H3N3O2
Molecular Mass: 149.10692
Monoisotopic Mass: 149.02252635
SMILES and InChIs

SMILES:
c1cnc(cc1[N+](=O)[O-])C#N
Canonical SMILES:
N#Cc1nccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C6H3N3O2/c7-4-5-3-6(9(10)11)1-2-8-5/h1-3H
InChIKey:
ONDDYTHSSNTDLR-UHFFFAOYSA-N

Cite this record

CBID:141112 http://www.chembase.cn/molecule-141112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitropyridine-2-carbonitrile
IUPAC Traditional name
4-nitropyridine-2-carbonitrile
Synonyms
2-Cyano-4-nitropyridine
4-Nitropicolinonitrile
4-Nitro-2-pyridinecarbonitrile
4-Nitropicolinonitrile
2-CYANO-4-NITROPYRIDINE
2-氰基-4-硝基吡啶
4-硝基吡啶-2-甲腈
4-硝基-2-氰基吡啶
CAS Number
19235-88-2
MDL Number
MFCD00191627
PubChem SID
162235347
24885167
PubChem CID
568650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 568650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9375041  LogD (pH = 7.4) 0.9375041 
Log P 0.9375041  Molar Refractivity 35.5712 cm3
Polarizability 13.229876 Å3 Polar Surface Area 79.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-74 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673498 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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