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102771-66-4 molecular structure
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5-(trifluoromethoxy)pyridine-2-carboxylic acid

ChemBase ID: 802120
Molecular Formular: C7H4F3NO3
Molecular Mass: 207.1067696
Monoisotopic Mass: 207.01432765
SMILES and InChIs

SMILES:
n1c(ccc(c1)OC(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cn1)OC(F)(F)F
InChI:
InChI=1S/C7H4F3NO3/c8-7(9,10)14-4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
InChIKey:
GBEFAEXUUBIUIK-UHFFFAOYSA-N

Cite this record

CBID:802120 http://www.chembase.cn/molecule-802120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethoxy)pyridine-2-carboxylic acid
IUPAC Traditional name
5-(trifluoromethoxy)pyridine-2-carboxylic acid
Synonyms
5-(TRIFLUOROMETHOXY)PYRIDINE-2-CARBOXYLIC ACID
CAS Number
102771-66-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18510 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18510 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0597293  H Acceptors
H Donor LogD (pH = 5.5) 0.4659643 
LogD (pH = 7.4) -1.0416712  Log P 1.3972708 
Molar Refractivity 33.8556 cm3 Polarizability 14.111174 Å3
Polar Surface Area 59.42 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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