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2278-22-0 molecular structure
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nitro ethaneperoxoate

ChemBase ID: 128887
Molecular Formular: C2H3NO5
Molecular Mass: 121.04892
Monoisotopic Mass: 121.0011222
SMILES and InChIs

SMILES:
CC(=O)OO[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)OOC(=O)C
InChI:
InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3
InChIKey:
VGQXTTSVLMQFHM-UHFFFAOYSA-N

Cite this record

CBID:128887 http://www.chembase.cn/molecule-128887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nitro ethaneperoxoate
IUPAC Systematic name
ethanoic nitric peroxyanhydride
IUPAC Traditional name
peroxyacetyl nitrate
Synonyms
PAN
peroxyacetyl nitrate
α-oxoethylperoxylnitrate
Peroxyacetyl nitrate
CAS Number
2278-22-0
PubChem SID
162223190
PubChem CID
16782
Wikipedia Title
Peroxyacetyl_nitrate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32240966  LogD (pH = 7.4) 0.32240966 
Log P 0.32240966  Molar Refractivity 20.9747 cm3
Polarizability 8.267252 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
1.46 × 10 5 mg l-1 at 298 K in water expand Show data source
Vapor Pressure
29.2 mmHg at 298 K expand Show data source
Partition Coefficient
-0.19 expand Show data source
Henry Constant
0.000278 m3 atm mol-1 at 298 K expand Show data source
Atmospheric OH Rate Constant
10-13 cm3 molecule-1 s-1 at 298 K expand Show data source
Safety Statements
R expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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