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887983-43-9 molecular structure
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6-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

ChemBase ID: 811513
Molecular Formular: C13H8F3NO2
Molecular Mass: 267.2033296
Monoisotopic Mass: 267.05071316
SMILES and InChIs

SMILES:
OC(=O)c1cccc(n1)c1c(cccc1)C(F)(F)F
Canonical SMILES:
OC(=O)c1cccc(n1)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C13H8F3NO2/c14-13(15,16)9-5-2-1-4-8(9)10-6-3-7-11(17-10)12(18)19/h1-7H,(H,18,19)
InChIKey:
VGACJXOHBBLASW-UHFFFAOYSA-N

Cite this record

CBID:811513 http://www.chembase.cn/molecule-811513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
IUPAC Traditional name
6-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
Synonyms
6-(2-(TRIFLUOROMETHYL)PHENYL)PICOLINIC ACID
CAS Number
887983-43-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30923 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8726866  H Acceptors
H Donor LogD (pH = 5.5) 1.829723 
LogD (pH = 7.4) 0.3807247  Log P 3.709931 
Molar Refractivity 61.5232 cm3 Polarizability 23.774452 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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