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1765-08-8 molecular structure
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sodium 2,4-difluorobenzoate

ChemBase ID: 99113
Molecular Formular: C7H3F2NaO2
Molecular Mass: 180.0840964
Monoisotopic Mass: 179.99988006
SMILES and InChIs

SMILES:
[O-]C(=O)c1c(cc(cc1)F)F.[Na+]
Canonical SMILES:
Fc1ccc(c(c1)F)C(=O)[O-].[Na+]
InChI:
InChI=1S/C7H4F2O2.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3H,(H,10,11);/q;+1/p-1
InChIKey:
ZNMYMPIKSTUKOB-UHFFFAOYSA-M

Cite this record

CBID:99113 http://www.chembase.cn/molecule-99113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,4-difluorobenzoate
IUPAC Traditional name
sodium 2,4-difluorobenzoate
Synonyms
Sodium 2,4-difluorobenzoate
CAS Number
1765-08-8
83198-07-6
PubChem SID
162085410
PubChem CID
23687225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23687225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4600422  H Acceptors
H Donor LogD (pH = 5.5) -0.113822244 
LogD (pH = 7.4) -1.4707057  Log P 1.9162326 
Molar Refractivity 44.5841 cm3 Polarizability 12.169996 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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