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745784-04-7 molecular structure
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3,5-difluoropyridine-2-carboxylic acid

ChemBase ID: 28667
Molecular Formular: C6H3F2NO2
Molecular Mass: 159.0903264
Monoisotopic Mass: 159.01318478
SMILES and InChIs

SMILES:
c1(c(cc(cn1)F)F)C(=O)O
Canonical SMILES:
Fc1cnc(c(c1)F)C(=O)O
InChI:
InChI=1S/C6H3F2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
InChIKey:
QKLXAJQKMIWFRC-UHFFFAOYSA-N

Cite this record

CBID:28667 http://www.chembase.cn/molecule-28667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoropyridine-2-carboxylic acid
IUPAC Traditional name
3,5-difluoropyridine-2-carboxylic acid
Synonyms
3,5-Difluoropyridine-2-carboxylic acid
3,5-Difluoropicolinic acid
3,5-Difluoropicolinic acid
2-Carboxy-3,5-difluoropyridine
3,5-Difluoropyridine-2-carboxylic acid
3,5-二氟吡啶-2-羧酸
CAS Number
745784-04-7
EC Number
000-000-0
MDL Number
MFCD05664124
PubChem SID
160991974
PubChem CID
2783262

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0377164  H Acceptors
H Donor LogD (pH = 5.5) -0.38918352 
LogD (pH = 7.4) -2.052801  Log P 1.0844105 
Molar Refractivity 31.2181 cm3 Polarizability 11.512478 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
202-204°C expand Show data source
203-208 °C expand Show data source
ca 205°C dec. expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3F2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736082 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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