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1092343-70-8 molecular structure
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2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid

ChemBase ID: 65424
Molecular Formular: C8H3F6NO2
Molecular Mass: 259.1053392
Monoisotopic Mass: 259.00679766
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)cc(C(=O)O)cc1C(F)(F)F
Canonical SMILES:
OC(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-3(6(16)17)2-5(15-4)8(12,13)14/h1-2H,(H,16,17)
InChIKey:
FEBDLCQKXTYKFT-UHFFFAOYSA-N

Cite this record

CBID:65424 http://www.chembase.cn/molecule-65424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid
IUPAC Traditional name
2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid
Synonyms
2,6-Bis(trifluoromethyl)pyridine-4-carboxylic acid
2,6-bis(trifluoromethyl)isonicotinic acid
CAS Number
1092343-70-8
MDL Number
MFCD11501683
PubChem SID
162031163
PubChem CID
30689135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 30689135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.563478  H Acceptors
H Donor LogD (pH = 5.5) 1.0099827 
LogD (pH = 7.4) -0.4148846  Log P 2.940554 
Molar Refractivity 42.3607 cm3 Polarizability 15.104674 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
123 - 125 °C expand Show data source
123-125°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
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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