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58457-64-0 molecular structure
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3-(trifluoromethyl)quinoxalin-2-ol

ChemBase ID: 65467
Molecular Formular: C9H5F3N2O
Molecular Mass: 214.1440096
Monoisotopic Mass: 214.03539745
SMILES and InChIs

SMILES:
c1(nc2c(nc1O)cccc2)C(F)(F)F
Canonical SMILES:
Oc1nc2ccccc2nc1C(F)(F)F
InChI:
InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
InChIKey:
NOGLKXWLUDJZDQ-UHFFFAOYSA-N

Cite this record

CBID:65467 http://www.chembase.cn/molecule-65467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)quinoxalin-2-ol
IUPAC Traditional name
3-(trifluoromethyl)quinoxalin-2-ol
Synonyms
3-(Trifluoromethyl)quinoxalin-2-ol
3-(Trifluoromethyl)quinoxalin-2-ol
2-Hydroxy-3-(trifluoromethyl)quinoxaline
CAS Number
58457-64-0
MDL Number
MFCD00243991
PubChem SID
162031206
PubChem CID
611792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 611792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.019299  H Acceptors
H Donor LogD (pH = 5.5) 2.8536565 
LogD (pH = 7.4) 2.8526435  Log P 2.8536694 
Molar Refractivity 45.3465 cm3 Polarizability 17.802277 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248 - 249 °C expand Show data source
248-249°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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