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137640-84-7 molecular structure
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6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid

ChemBase ID: 70748
Molecular Formular: C13H8F3NO3
Molecular Mass: 283.2027296
Monoisotopic Mass: 283.04562778
SMILES and InChIs

SMILES:
c1(cccc(n1)Oc1cc(ccc1)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-6-2-5-10(17-11)12(18)19/h1-7H,(H,18,19)
InChIKey:
LFRASJXUIQMIMC-UHFFFAOYSA-N

Cite this record

CBID:70748 http://www.chembase.cn/molecule-70748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
IUPAC Traditional name
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
Synonyms
6-(3-(Trifluoromethyl)phenoxy)picolinic acid
CAS Number
137640-84-7
MDL Number
MFCD00227526
PubChem SID
162036461
PubChem CID
4271775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4271775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.581252  H Acceptors
H Donor LogD (pH = 5.5) 1.8372245 
LogD (pH = 7.4) 0.41494384  Log P 3.7715998 
Molar Refractivity 63.3133 cm3 Polarizability 23.358732 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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