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261635-93-2 molecular structure
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2-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

ChemBase ID: 31939
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1(c(nc(C(F)(F)F)cc1)C)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(nc1C)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-4-5(7(13)14)2-3-6(12-4)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKey:
ODWJFUQRQUCRJZ-UHFFFAOYSA-N

Cite this record

CBID:31939 http://www.chembase.cn/molecule-31939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
IUPAC Traditional name
2-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
Synonyms
2-Methyl-6-trifluoromethyl-nicotinic acid
2-Methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
2-Methyl-6-(trifluoromethyl)nicotinic acid
2-Methyl-6-(trifluoromethyl)nicotinic acid
CAS Number
261635-93-2
MDL Number
MFCD01311990
PubChem SID
160995246
PubChem CID
2775683

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5433261  H Acceptors
H Donor LogD (pH = 5.5) -0.14446971 
LogD (pH = 7.4) -1.5546517  Log P 1.8082253 
Molar Refractivity 41.3505 cm3 Polarizability 14.988991 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
139-141°C expand Show data source
Hydrophobicity(logP)
1.795 expand Show data source
Storage Warning
Corrosive 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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