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55346-97-9 molecular structure
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4,5-difluoro-2-nitrophenol

ChemBase ID: 95020
Molecular Formular: C6H3F2NO3
Molecular Mass: 175.0897264
Monoisotopic Mass: 175.0080994
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1O)F)F)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(F)c(cc1O)F
InChI:
InChI=1S/C6H3F2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey:
KZODZOGGCQZLNF-UHFFFAOYSA-N

Cite this record

CBID:95020 http://www.chembase.cn/molecule-95020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-difluoro-2-nitrophenol
IUPAC Traditional name
4,5-difluoro-2-nitrophenol
Synonyms
4,5-Difluoro-2-hydroxynitrobenzene
4,5-Difluoro-2-nitrophenol 97%
4,5-DIFLUORO-2-NITROPHENOL
CAS Number
55346-97-9
MDL Number
MFCD03094187
PubChem SID
162081671
PubChem CID
2774182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.4549165  H Acceptors
H Donor LogD (pH = 5.5) 1.5756396 
LogD (pH = 7.4) 0.21678391  Log P 1.8950685 
Molar Refractivity 34.7922 cm3 Polarizability 12.595271 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
54-57°C expand Show data source
Storage Warning
Irritant/Store under Argon 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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