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1198475-43-2 molecular structure
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5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid

ChemBase ID: 50759
Molecular Formular: C7H3ClF3NO2
Molecular Mass: 225.5524296
Monoisotopic Mass: 224.98044068
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(ncc(c1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ncc(cc1C(F)(F)F)Cl
InChI:
InChI=1S/C7H3ClF3NO2/c8-3-1-4(7(9,10)11)5(6(13)14)12-2-3/h1-2H,(H,13,14)
InChIKey:
WQHJECWXEBZOLJ-UHFFFAOYSA-N

Cite this record

CBID:50759 http://www.chembase.cn/molecule-50759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
IUPAC Traditional name
5-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
Synonyms
5-Chloro-3-(trifluoromethyl)-2-pyridinecarboxylic acid
CAS Number
1198475-43-2
80194-68-9
MDL Number
MFCD14155643
PubChem SID
162055522
PubChem CID
45588058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4136477  H Acceptors
H Donor LogD (pH = 5.5) 0.08457705 
LogD (pH = 7.4) -1.1479862  Log P 2.2808998 
Molar Refractivity 41.5638 cm3 Polarizability 15.330593 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
136 (dec) °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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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