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51-28-5 molecular structure
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2,4-dinitrophenol

ChemBase ID: 4099
Molecular Formular: C6H4N2O5
Molecular Mass: 184.10636
Monoisotopic Mass: 184.01202124
SMILES and InChIs

SMILES:
Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
InChIKey:
UFBJCMHMOXMLKC-UHFFFAOYSA-N

Cite this record

CBID:4099 http://www.chembase.cn/molecule-4099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dinitrophenol
IUPAC Traditional name
α-dinitrophenol
Synonyms
α-Dinitrophenol
1-Hydroxy-2,4-Dinitrobenzene
Aldifen
Solfo Black B
Tertrosulphur PBR
Solfo Black
2,4-Dinitrophenol
2,4-DNP
DNP
α-Dinitrophenol
2,4-Dinitrophenol
α-二硝基酚
2,4-二硝基酚
CAS Number
51-28-5
EC Number
200-087-7
MDL Number
MFCD00007115
Beilstein Number
1246142
PubChem SID
24866396
160967532
24861147
24893583
46507895
PubChem CID
1493
CHEBI ID
42017
CHEMBL
273386
Chemspider ID
1448
DrugBank ID
DB04528
KEGG ID
C02496
Unique Ingredient Identifier
Q13SKS21MN
Wikipedia Title
2,4-Dinitrophenol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.0351653  H Acceptors
H Donor LogD (pH = 5.5) 0.19698994 
LogD (pH = 7.4) -0.3691952  Log P 1.5496489 
Molar Refractivity 42.6883 cm3 Polarizability 14.937538 Å3
Polar Surface Area 111.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.89  LOG S -2.69 
Solubility (Water) 3.76e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108°C expand Show data source
108-112 °C expand Show data source
108-112 °C(lit.) expand Show data source
112 °C; 114-115 °C expand Show data source
Boiling Point
113°C expand Show data source
sublimes expand Show data source
Density
1.68 at 24 °C (water = 1) expand Show data source
1.683 g/cm3 expand Show data source
Vapor Pressure
2 x 10-5 mm Hg at 25 °C (calc). expand Show data source
Vapor Density
6.35 (vs air) expand Show data source
6.36 (air = 1) expand Show data source
pKa
4.114 expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
SL2800000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
0076, 1320 expand Show data source
1320 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
6.1 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Risk Statements
1-23/24/25-33-50 expand Show data source
23/24/25-33-50 expand Show data source
R:10-25 expand Show data source
R10 R23 R24 R25 R33 expand Show data source
Safety Statements
28.1-37-45-61 expand Show data source
28-35-37-45-61 expand Show data source
28-37-45-61 expand Show data source
S:16-28-29-36/37/39-45 expand Show data source
S1 S2 S28 S37 S45 expand Show data source
EU Classification
FT1 expand Show data source
EU Hazard Identification Number
4.1A expand Show data source
Emergency Response Guidebook(ERG) Number
113 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
NFPA704
NFPA 704 diagram
3
3
3
3
expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H400 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
Supplemental Hazard Statements
Explosive when dry. expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (HPLC) expand Show data source
≥98.0% expand Show data source
90-95% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
SAJ special grade expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~33% water as stabilizer expand Show data source
≥15% water expand Show data source
Quality
(with approx. 0,3 ml H2O/g) expand Show data source
moistened with water expand Show data source
Linear Formula
(O2N)2C6H3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150121 external link
Crystalline
Purity: 90-95%
Contains 15-20% water to comply with shipping (DOT) regulations.
DrugBank - DB04528 external link
Item Information
Drug Groups experimental
Description A toxic dye, chemically related to trinitrophenol (picric acid), used in biochemical studies of oxidative processes where it uncouples oxidative phosphorylation. It is also used as a metabolic stimulant. (Stedman, 26th ed)
Sigma Aldrich - D198501 external link
Packaging
1 kg in glass bottle
5, 100 g in glass bottle
Sigma Aldrich - 42170 external link
Packaging
250 g in glass bottle
Sigma Aldrich - 34334 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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