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2263-53-8 molecular structure
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sodium pentafluorobenzen-1-olate

ChemBase ID: 99161
Molecular Formular: C6F5NaO
Molecular Mass: 206.045386
Monoisotopic Mass: 205.9767
SMILES and InChIs

SMILES:
[O-]c1c(c(c(c(c1F)F)F)F)F.[Na+]
Canonical SMILES:
Fc1c([O-])c(F)c(c(c1F)F)F.[Na+]
InChI:
InChI=1S/C6HF5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKey:
GMKSUTIIASULKI-UHFFFAOYSA-M

Cite this record

CBID:99161 http://www.chembase.cn/molecule-99161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium pentafluorobenzen-1-olate
IUPAC Traditional name
sodium pentafluorobenzenolate
Synonyms
Sodium pentafluorophenolate
Sodium perfluorophenoxide 95%
CAS Number
2263-53-8
MDL Number
MFCD00474579
PubChem SID
162085453
PubChem CID
3394937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6646 external link Add to cart Please log in.
Data Source Data ID
PubChem 3394937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.765602  H Acceptors
H Donor LogD (pH = 5.5) 2.1974938 
LogD (pH = 7.4) 0.904295  Log P 2.3831902 
Molar Refractivity 39.6712 cm3 Polarizability 10.128562 Å3
Polar Surface Area 23.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Flash Point
>110°C expand Show data source
Storage Warning
Corrosive/Irritant/Hygroscopic/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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