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1227594-89-9 molecular structure
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3-fluoro-4-(trifluoromethyl)pyridin-2-ol

ChemBase ID: 71371
Molecular Formular: C6H3F4NO
Molecular Mass: 181.0877328
Monoisotopic Mass: 181.0150766
SMILES and InChIs

SMILES:
c1(c(c(ccn1)C(F)(F)F)F)O
Canonical SMILES:
Oc1nccc(c1F)C(F)(F)F
InChI:
InChI=1S/C6H3F4NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKey:
CUVQCPUTFJFSFU-UHFFFAOYSA-N

Cite this record

CBID:71371 http://www.chembase.cn/molecule-71371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethyl)pyridin-2-ol
IUPAC Traditional name
3-fluoro-4-(trifluoromethyl)pyridin-2-ol
Synonyms
2-Hydroxy-3-fluoro-4-(trifluoromethyl)pyridine
CAS Number
1227594-89-9
MDL Number
MFCD16611126
PubChem SID
162036961
PubChem CID
53435090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53435090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.923436  H Acceptors
H Donor LogD (pH = 5.5) 2.066999 
LogD (pH = 7.4) 2.0657368  Log P 2.0670161 
Molar Refractivity 32.3856 cm3 Polarizability 11.433976 Å3
Polar Surface Area 33.12 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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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