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916792-08-0 molecular structure
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3-(tetrafluoropyridin-4-yl)propanoic acid

ChemBase ID: 296073
Molecular Formular: C8H5F4NO2
Molecular Mass: 223.1244128
Monoisotopic Mass: 223.02564129
SMILES and InChIs

SMILES:
C(CC(=O)O)c1c(c(nc(c1F)F)F)F
Canonical SMILES:
OC(=O)CCc1c(F)c(F)nc(c1F)F
InChI:
InChI=1S/C8H5F4NO2/c9-5-3(1-2-4(14)15)6(10)8(12)13-7(5)11/h1-2H2,(H,14,15)
InChIKey:
JMKYZXITFXJYBO-UHFFFAOYSA-N

Cite this record

CBID:296073 http://www.chembase.cn/molecule-296073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(tetrafluoropyridin-4-yl)propanoic acid
IUPAC Traditional name
3-(tetrafluoropyridin-4-yl)propanoic acid
Synonyms
2,3,5,6-Tetrafluoropyridine-4-propionic acid
2,3,5,6-四氟吡啶-4-丙酸
CAS Number
916792-08-0
MDL Number
MFCD08064226
PubChem SID
180681604
PubChem CID
24212019

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24212019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5350938  H Acceptors
H Donor LogD (pH = 5.5) -0.6641442 
LogD (pH = 7.4) -1.313303  Log P 2.1965594 
Molar Refractivity 42.7047 cm3 Polarizability 14.946988 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-153°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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