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402955-41-3 molecular structure
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sodium 2,3,4-trifluorobenzoate

ChemBase ID: 93774
Molecular Formular: C7H2F3NaO2
Molecular Mass: 198.0745596
Monoisotopic Mass: 197.99045825
SMILES and InChIs

SMILES:
O=C(c1c(c(c(cc1)F)F)F)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)c1ccc(c(c1F)F)F.[Na+]
InChI:
InChI=1S/C7H3F3O2.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10;/h1-2H,(H,11,12);/q;+1/p-1
InChIKey:
NZIOVCZZRCWAHP-UHFFFAOYSA-M

Cite this record

CBID:93774 http://www.chembase.cn/molecule-93774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,3,4-trifluorobenzoate
IUPAC Traditional name
sodium 2,3,4-trifluorobenzoate
Synonyms
Sodium 2,3,4-trifluorobenzoate
CAS Number
402955-41-3
PubChem SID
162080440
PubChem CID
44717241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1691315  H Acceptors
H Donor LogD (pH = 5.5) -0.24730083 
LogD (pH = 7.4) -1.3917816  Log P 2.0589345 
Molar Refractivity 44.8005 cm3 Polarizability 12.091769 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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