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675602-92-3 molecular structure
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2,3,6-trifluoropyridine-4-carboxylic acid

ChemBase ID: 11782
Molecular Formular: C6H2F3NO2
Molecular Mass: 177.0807896
Monoisotopic Mass: 177.00376297
SMILES and InChIs

SMILES:
C(=O)(c1cc(nc(c1F)F)F)O
Canonical SMILES:
Fc1nc(F)c(c(c1)C(=O)O)F
InChI:
InChI=1S/C6H2F3NO2/c7-3-1-2(6(11)12)4(8)5(9)10-3/h1H,(H,11,12)
InChIKey:
RXNORRUCMWSIQZ-UHFFFAOYSA-N

Cite this record

CBID:11782 http://www.chembase.cn/molecule-11782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trifluoropyridine-4-carboxylic acid
IUPAC Traditional name
2,3,6-trifluoropyridine-4-carboxylic acid
Synonyms
2,3,6-Trifluoroisonicotinic acid
2,3,6-Trifluoroisonicotinic acid
2,3,6-Trifluoropyridine-4-carboxylic acid
2,3,6-Trifluoropyridine-4-carboxylic acid
2,3,6-三氟异烟酸
2,3,6-三氟吡啶-4-羧酸
CAS Number
675602-92-3
EC Number
000-000-0
MDL Number
MFCD03840204
PubChem SID
160975089
24884487
PubChem CID
2782837

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3092327  H Acceptors
H Donor LogD (pH = 5.5) 0.41321683 
LogD (pH = 7.4) -1.3271288  Log P 1.6291234 
Molar Refractivity 33.8359 cm3 Polarizability 11.471375 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
115-121 °C expand Show data source
118-121°C expand Show data source
125-127°C expand Show data source
Storage Warning
IRRITANT 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
26-36 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
90% expand Show data source
tech. 90% expand Show data source
Empirical Formula (Hill Notation)
C6H2F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660639 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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