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33252-64-1 molecular structure
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3-nitro-5-(trifluoromethyl)pyridin-2-ol

ChemBase ID: 6696
Molecular Formular: C6H3F3N2O3
Molecular Mass: 208.0948296
Monoisotopic Mass: 208.00957663
SMILES and InChIs

SMILES:
c1(cnc(c(c1)[N+](=O)[O-])O)C(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1cc(cnc1O)C(F)(F)F
InChI:
InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
InChIKey:
JYXKHKBZLLIWEV-UHFFFAOYSA-N

Cite this record

CBID:6696 http://www.chembase.cn/molecule-6696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-5-(trifluoromethyl)pyridin-2-ol
IUPAC Traditional name
3-nitro-5-(trifluoromethyl)pyridin-2-ol
Synonyms
2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine
3-nitro-5-(trifluoromethyl)pyridin-2-ol
3-Nitro-5-(trifluoromethyl)pyridin-2-ol
3-Nitro-5-(trifluoromethyl)pyridin-2(1H)-one
6-Hydroxy-5-nitro-alpha,alpha,alpha-trifluoro-3-picoline
2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine 98%
CAS Number
33252-64-1
MDL Number
MFCD00153193
PubChem SID
160970003
PubChem CID
2775093

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.182282  H Acceptors
H Donor LogD (pH = 5.5) 1.8634131 
LogD (pH = 7.4) 1.7992476  Log P 1.8642982 
Molar Refractivity 39.4939 cm3 Polarizability 13.663121 Å3
Polar Surface Area 78.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-186°C expand Show data source
189-190°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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