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530141-39-0 molecular structure
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sodium 3,5-difluorobenzoate

ChemBase ID: 99587
Molecular Formular: C7H3F2NaO2
Molecular Mass: 180.0840964
Monoisotopic Mass: 179.99988006
SMILES and InChIs

SMILES:
Fc1cc(cc(c1)C(=O)[O-])F.[Na+]
Canonical SMILES:
[O-]C(=O)c1cc(F)cc(c1)F.[Na+]
InChI:
InChI=1S/C7H4F2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H,10,11);/q;+1/p-1
InChIKey:
FXZLBDIGNGMDOK-UHFFFAOYSA-M

Cite this record

CBID:99587 http://www.chembase.cn/molecule-99587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3,5-difluorobenzoate
IUPAC Traditional name
sodium 3,5-difluorobenzoate
Synonyms
Sodium 3,5-difluorobenzoate
CAS Number
530141-39-0
MDL Number
MFCD03788553
PubChem SID
162085850
PubChem CID
2779346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4395456  H Acceptors
H Donor LogD (pH = 5.5) -0.13347962 
LogD (pH = 7.4) -1.4763427  Log P 1.9162326 
Molar Refractivity 44.5841 cm3 Polarizability 12.168728 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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