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851386-45-3 molecular structure
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3,6-difluoropyridine-2-carboxylic acid

ChemBase ID: 28684
Molecular Formular: C6H3F2NO2
Molecular Mass: 159.0903264
Monoisotopic Mass: 159.01318478
SMILES and InChIs

SMILES:
c1c(nc(c(c1)F)C(=O)O)F
Canonical SMILES:
Fc1ccc(c(n1)C(=O)O)F
InChI:
InChI=1S/C6H3F2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
InChIKey:
FSXFZWBQCAGFHG-UHFFFAOYSA-N

Cite this record

CBID:28684 http://www.chembase.cn/molecule-28684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-difluoropyridine-2-carboxylic acid
IUPAC Traditional name
3,6-difluoropyridine-2-carboxylic acid
Synonyms
3,6-Difluoropyridine-2-carboxylic acid
3,6-Difluoropyridine-2-carboxylic acid
CAS Number
851386-45-3
MDL Number
MFCD09031176
PubChem SID
160991991
PubChem CID
11286608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11286608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8431196  H Acceptors
H Donor LogD (pH = 5.5) -0.18222034 
LogD (pH = 7.4) -1.7637072  Log P 1.4783412 
Molar Refractivity 32.2328 cm3 Polarizability 11.513165 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
147-152 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
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 - 739774 external link
包装
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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