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14401-75-3 molecular structure
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1-(3,5-dinitrophenyl)ethan-1-one

ChemBase ID: 76428
Molecular Formular: C8H6N2O5
Molecular Mass: 210.14364
Monoisotopic Mass: 210.0276713
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C(=O)C)[O-]
Canonical SMILES:
CC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3
InChIKey:
WGJQPJOLPLYFJH-UHFFFAOYSA-N

Cite this record

CBID:76428 http://www.chembase.cn/molecule-76428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dinitrophenyl)ethan-1-one
IUPAC Traditional name
1-(3,5-dinitrophenyl)ethanone
Synonyms
3,5-Dinitroacetophenone
3',5'-Dinitroacetophenone
3′,5′-Dinitroacetophenone
3′,5′-二硝基乙酰苯
CAS Number
14401-75-3
MDL Number
MFCD00631987
PubChem SID
162041333
24882405
PubChem CID
258569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 258569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.31243  H Acceptors
H Donor LogD (pH = 5.5) 1.4108617 
LogD (pH = 7.4) 1.4108617  Log P 1.4108617 
Molar Refractivity 51.1102 cm3 Polarizability 18.003094 Å3
Polar Surface Area 108.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-85 °C(lit.) expand Show data source
81-85°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41-43 expand Show data source
Safety Statements
28-36/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318 expand Show data source
GHS Precautionary statements
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% expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631299 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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