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99817-36-4 molecular structure
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2,4-dichloro-3-ethyl-6-nitrophenol

ChemBase ID: 295802
Molecular Formular: C8H7Cl2NO3
Molecular Mass: 236.05208
Monoisotopic Mass: 234.98029845
SMILES and InChIs

SMILES:
CCc1c(cc(c(c1Cl)O)[N+](=O)[O-])Cl
Canonical SMILES:
CCc1c(Cl)cc(c(c1Cl)O)[N+](=O)[O-]
InChI:
InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3
InChIKey:
YTVCECQSAPGJBB-UHFFFAOYSA-N

Cite this record

CBID:295802 http://www.chembase.cn/molecule-295802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-3-ethyl-6-nitrophenol
IUPAC Traditional name
2,4-dichloro-3-ethyl-6-nitrophenol
Synonyms
2,4-Dichloro-3-ethyl-6-nitrophenol
2,4-二氯-3-乙基-6-硝基苯酚
CAS Number
99817-36-4
EC Number
420-740-1
MDL Number
MFCD00270764
PubChem SID
180681333
PubChem CID
7020339

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7020339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9248204  H Acceptors
H Donor LogD (pH = 5.5) 3.11481 
LogD (pH = 7.4) 1.9126945  Log P 3.7757442 
Molar Refractivity 53.6112 cm3 Polarizability 20.36637 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
49-51°C 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
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25-41-43-50/53 expand Show data source
Safety Statements
26-36/37/39-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H317-H318-H400-H410 expand Show data source
GHS Precautionary statements
P280-P273-P305+P351+P338-P309-P310-P501A expand Show data source
Purity
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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