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25199-84-2 molecular structure
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4-(trifluoromethyl)quinolin-2-ol

ChemBase ID: 68691
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
n1c(cc(c2ccccc12)C(F)(F)F)O
Canonical SMILES:
Oc1nc2ccccc2c(c1)C(F)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)7-5-9(15)14-8-4-2-1-3-6(7)8/h1-5H,(H,14,15)
InChIKey:
UUROBWTVZZNDFD-UHFFFAOYSA-N

Cite this record

CBID:68691 http://www.chembase.cn/molecule-68691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)quinolin-2-ol
IUPAC Traditional name
4-(trifluoromethyl)quinolin-2-ol
Synonyms
2-Hydroxy-4-(trifluoromethyl)quinoline
CAS Number
25199-84-2
MDL Number
MFCD03407380
PubChem SID
162034421
PubChem CID
2759347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.970748  H Acceptors
H Donor LogD (pH = 5.5) 3.2995985 
LogD (pH = 7.4) 3.2995253  Log P 3.2996411 
Molar Refractivity 48.2474 cm3 Polarizability 18.597412 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
TSCA Listed
false expand Show data source
Purity
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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