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66-56-8 molecular structure
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2,3-dinitrophenol

ChemBase ID: 152814
Molecular Formular: C6H4N2O5
Molecular Mass: 184.10636
Monoisotopic Mass: 184.01202124
SMILES and InChIs

SMILES:
c1cc(c(c(c1)O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H
InChIKey:
MHKBMNACOMRIAW-UHFFFAOYSA-N

Cite this record

CBID:152814 http://www.chembase.cn/molecule-152814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dinitrophenol
IUPAC Traditional name
2,3-dinitrofenol
Synonyms
2,3-Dinitrophenol
2,3-二硝基苯酚
CAS Number
66-56-8
EC Number
200-628-7
MDL Number
MFCD00024250
Beilstein Number
2213580
PubChem SID
162246957
24866383
PubChem CID
6191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42155 external link Add to cart Please log in.
Data Source Data ID
PubChem 6191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.460142  H Acceptors
H Donor LogD (pH = 5.5) 1.2333714 
LogD (pH = 7.4) -0.106156364  Log P 1.5496489 
Molar Refractivity 42.6883 cm3 Polarizability 14.942733 Å3
Polar Surface Area 111.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-145 °C expand Show data source
RTECS
SL2700000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1320 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
23/24/25-33-51/53 expand Show data source
Safety Statements
28-37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1320 4.1/PG 1 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Contains
~20% water as stabilizer expand Show data source
Quality
moistened with water expand Show data source
Empirical Formula (Hill Notation)
C6H4N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42155 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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