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80194-68-9 molecular structure
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3-chloro-6-(trifluoromethyl)pyridine-2-carboxylic acid

ChemBase ID: 813691
Molecular Formular: C7H3ClF3NO2
Molecular Mass: 225.5524296
Monoisotopic Mass: 224.98044068
SMILES and InChIs

SMILES:
OC(=O)c1c(ccc(n1)C(F)(F)F)Cl
Canonical SMILES:
OC(=O)c1nc(ccc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H3ClF3NO2/c8-3-1-2-4(7(9,10)11)12-5(3)6(13)14/h1-2H,(H,13,14)
InChIKey:
XXLAXZNHHWJHOO-UHFFFAOYSA-N

Cite this record

CBID:813691 http://www.chembase.cn/molecule-813691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-(trifluoromethyl)pyridine-2-carboxylic acid
IUPAC Traditional name
3-chloro-6-(trifluoromethyl)pyridine-2-carboxylic acid
Synonyms
3-chloro-6-(trifluoromethyl)picolinic acid
CAS Number
80194-68-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35768 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35768 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2168643  H Acceptors
H Donor LogD (pH = 5.5) 0.40489826 
LogD (pH = 7.4) -0.7757583  Log P 2.6667502 
Molar Refractivity 41.1918 cm3 Polarizability 15.343977 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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