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93951-77-0 molecular structure
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dinitro(2H3)phenol

ChemBase ID: 134584
Molecular Formular: C6H4N2O5
Molecular Mass: 184.10636
Monoisotopic Mass: 184.01202124
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[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:134584 http://www.chembase.cn/molecule-134584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dinitro(2H3)phenol
IUPAC Traditional name
dinitro(2H3)phenol
Synonyms
2,4-Dinitrophenol-3,5,6-d3
2,4-二硝基酚-3,5,6-d3
CAS Number
93951-77-0
MDL Number
MFCD00142827
PubChem SID
162228860
PubChem CID
71308825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
586455 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 14.96384 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
106-108 °C(lit.) expand Show data source
Mass Shift
M+3 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
23/24/25-33-50 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-H400 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
RID/ADR
UN 1320 4.1/PG 1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Contains
~20% water as wetting agent expand Show data source
Empirical Formula (Hill Notation)
C6D3HN2O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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