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658-07-1 molecular structure
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2,6-difluoro-4-nitrophenol

ChemBase ID: 66970
Molecular Formular: C6H3F2NO3
Molecular Mass: 175.0897264
Monoisotopic Mass: 175.0080994
SMILES and InChIs

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

Cite this record

CBID:66970 http://www.chembase.cn/molecule-66970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-4-nitrophenol
IUPAC Traditional name
2,6-difluoro-4-nitrophenol
Synonyms
2,6-Difluoro-4-nitrophenol
3,5-Difluoro-4-hydroxynitrobenzene
2,6-Difluoro-4-nitrophenol 98%
CAS Number
658-07-1
MDL Number
MFCD07366521
PubChem SID
162032706
PubChem CID
600210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3074026  H Acceptors
H Donor LogD (pH = 5.5) 1.4947971 
LogD (pH = 7.4) 0.18118896  Log P 1.8950685 
Molar Refractivity 34.7922 cm3 Polarizability 12.5953665 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
99.7-100.7°C expand Show data source
Storage Warning
Harmful/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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