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38902-87-3 molecular structure
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2,4-dichloro-3-nitrophenol

ChemBase ID: 89879
Molecular Formular: C6H3Cl2NO3
Molecular Mass: 207.99892
Monoisotopic Mass: 206.94899832
SMILES and InChIs

SMILES:
Oc1c(c(c(cc1)Cl)[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1c(Cl)ccc(c1Cl)O
InChI:
InChI=1S/C6H3Cl2NO3/c7-3-1-2-4(10)5(8)6(3)9(11)12/h1-2,10H
InChIKey:
GLNRZGZHZYONRE-UHFFFAOYSA-N

Cite this record

CBID:89879 http://www.chembase.cn/molecule-89879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-3-nitrophenol
IUPAC Traditional name
2,4-dichloro-3-nitrophenol
Synonyms
2,4-Dichloro-3-nitrophenol
2,6-Dichloro-3-hydroxynitrobenzene
2,4-Dichloro-3-nitrophenol
2,4-二氯-3-硝基苯酚
CAS Number
38902-87-3
MDL Number
MFCD08059572
PubChem SID
162076734
PubChem CID
20513932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20513932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.380298  H Acceptors
H Donor LogD (pH = 5.5) 2.7644913 
LogD (pH = 7.4) 1.7951298  Log P 2.817754 
Molar Refractivity 43.969 cm3 Polarizability 16.879366 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-89°C expand Show data source
85-89°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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