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23779-96-6 molecular structure
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8-(trifluoromethyl)quinolin-4-ol

ChemBase ID: 9248
Molecular Formular: C10H6F3NO
Molecular Mass: 213.1559496
Monoisotopic Mass: 213.04014848
SMILES and InChIs

SMILES:
n1ccc(O)c2cccc(C(F)(F)F)c12
Canonical SMILES:
Oc1ccnc2c1cccc2C(F)(F)F
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)
InChIKey:
UDRWADJLLWWJOE-UHFFFAOYSA-N

Cite this record

CBID:9248 http://www.chembase.cn/molecule-9248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(trifluoromethyl)quinolin-4-ol
IUPAC Traditional name
8-(trifluoromethyl)quinolin-4-ol
Synonyms
4-Hydroxy-8-(trifluoromethyl)quinoline
8-(Trifluoromethyl)-4-quinolinol
8-(Trifluoromethyl)-4-quinolinol
4-Hydroxy-8-(trifluoromethyl)quinoline
8-Trifluoromethyl-4-quinolinol
8-(三氟甲基)-4-喹啉醇
4-羟基-8-三氟甲基喹啉
CAS Number
23779-96-6
EC Number
245-879-3
MDL Number
MFCD00134577
PubChem SID
24863884
160972555
PubChem CID
90261

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.427824  H Acceptors
H Donor LogD (pH = 5.5) 2.705102 
LogD (pH = 7.4) 2.7047827  Log P 2.7051837 
Molar Refractivity 47.9339 cm3 Polarizability 18.596903 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-174°C expand Show data source
174-176 °C(lit.) expand Show data source
174-176°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H6F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 382256 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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