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113512-57-5 molecular structure
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2,4-difluoro-5-nitrophenol

ChemBase ID: 40538
Molecular Formular: C6H3F2NO3
Molecular Mass: 175.0897264
Monoisotopic Mass: 175.0080994
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)O)F)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(O)c(cc1F)F
InChI:
InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
InChIKey:
SMRYCTJAGPDVEH-UHFFFAOYSA-N

Cite this record

CBID:40538 http://www.chembase.cn/molecule-40538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-5-nitrophenol
IUPAC Traditional name
2,4-difluoro-5-nitrophenol
Synonyms
2,4-Difluoro-5-hydroxynitrobenzene
2,4-Difluoro-5-nitrophenol
2,4-Difluoro-5-nitrobenzenol
2,4-Difluoro-5-nitrophenol
2,4-二氟-5-硝基苯酚
CAS Number
113512-57-5
MDL Number
MFCD08443942
PubChem SID
162045301
PubChem CID
10921024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.755756  H Acceptors
H Donor LogD (pH = 5.5) 1.8718375 
LogD (pH = 7.4) 1.1795212  Log P 1.8950685 
Molar Refractivity 34.7922 cm3 Polarizability 12.595707 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
112-120°C expand Show data source
122 °C expand Show data source
122°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
>95% expand Show data source
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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