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522651-42-9 molecular structure
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sodium 2,5-difluorobenzoate

ChemBase ID: 99114
Molecular Formular: C7H3F2NaO2
Molecular Mass: 180.0840964
Monoisotopic Mass: 179.99988006
SMILES and InChIs

SMILES:
[O-]C(=O)c1c(ccc(c1)F)F.[Na+]
Canonical SMILES:
Fc1ccc(c(c1)C(=O)[O-])F.[Na+]
InChI:
InChI=1S/C7H4F2O2.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
InChIKey:
YABTWKXFBHYZNH-UHFFFAOYSA-M

Cite this record

CBID:99114 http://www.chembase.cn/molecule-99114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,5-difluorobenzoate
IUPAC Traditional name
sodium 2,5-difluorobenzoate
Synonyms
2,5-Difluorobenzoic acid, sodium salt
Sodium 2,5-difluorobenzoate
CAS Number
522651-42-9
MDL Number
MFCD03094396
PubChem SID
162085411
PubChem CID
23698870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23698870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.960576  H Acceptors
H Donor LogD (pH = 5.5) -0.5821364 
LogD (pH = 7.4) -1.5628558  Log P 1.9162326 
Molar Refractivity 44.5841 cm3 Polarizability 12.170874 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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