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| CAS No.: | 35853-41-9 |
|---|---|
| Name: | 2,8-Bis(trifluoromethyl)-4-quinolinol |
| Article Data: | 9 |
| Molecular Structure: | |
|
|
|
| Formula: | C11H5F6NO |
| Molecular Weight: | 281.157 |
| Synonyms: | 2,8-Bis(Trifluoromethyl)-4-quinolinol;2,8-Bis(trifluoromethyl)-4-hydroxyquinoline;4-Hydroxy-2,8-bis(trifluoromethyl)quinoline; |
| EINECS: | 252-762-0 |
| Density: | 1.506 g/cm3 |
| Melting Point: | 130-134 °C(lit.) |
| Boiling Point: | 238 °C at 760 mmHg |
| Flash Point: | 97.8 °C |
| Appearance: | light grey powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 33.12000 |
| LogP: | 3.97800 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
- 88-17-5
2-(trifluoromethyl)benzenamine
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
| Conditions | Yield |
|---|---|
| With polyphosphoric acid at 150℃; for 3h; | 91% |
| With polyphosphoric acid at 150℃; | 77% |
| With polyphosphoric acid at 20 - 120℃; for 2h; Inert atmosphere; | 75% |
A
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
B
- 57120-56-6
2,8-bis(trifluoromethyl)-4-quinoline carboxaldehyde
C
- 35853-50-0
2,8-bis-(trifluoromethyl)-quinoline-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium dihydrogenphosphate; oxygen In methanol; water for 0.583333h; pH=7.4; Kinetics; Quantum yield; Further Variations:; pH-values; Reagents; Solvents; O2 conc., ionic strength, buffer conc., addition of scavengers; Decomposition; Irradiation; |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
| Conditions | Yield |
|---|---|
| With water-d2; sulfuric acid-d2 In iso-butanol at 150 - 200℃; for 4h; | 99% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 35853-45-3
(2,8-bis-trifluoromethyl)-4-bromoquinoline
| Conditions | Yield |
|---|---|
| With phosphorus(V) oxybromide | 99% |
| With phosphorus(V) oxybromide at 120℃; for 5h; Inert atmosphere; | 98% |
| With phosphorus(V) oxybromide at 140℃; Inert atmosphere; | 98% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 83012-13-9
2,8-bis-(trifluoromethyl)-4-chloro-quinoline
| Conditions | Yield |
|---|---|
| With trichlorophosphate at 80℃; for 4h; | 98% |
| With trichlorophosphate at 110℃; for 2h; | 85% |
| With trichlorophosphate at 80℃; for 4h; | 82% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 927-74-2
1-butyn-4-ol
- 1141427-66-8
2,5-bis(trifluoromethyl)-4-(3-butyn-1-yloxy)quinoline
| Conditions | Yield |
|---|---|
| With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 20℃; Mitsunobu reaction; | 97% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 208465-72-9
methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
- 1141427-88-4
2-[[[2,8-bis(trifluoromethyl)-4-quinolinyl]oxy]methyl]-4-oxazolecarboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 2,8-bis(trifluoromethyl)quinolin-4-ol With potassium carbonate In acetone for 0.25h; Reflux; Stage #2: methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate With potassium iodide In acetone for 2h; Williamson synthesis; Reflux; | 97% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 98-59-9
p-toluenesulfonyl chloride
- 150785-70-9
2,8-bis(trifluoromethyl)quinolin-4-yl 4-methylbenzenesulfonate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; acetone at 0℃; pH=11; | 96% |
| With sodium hydroxide In water; acetone at 0℃; pH=11; | 96% |
| With sodium hydroxide In acetone at 5℃; for 0.5h; pH=11; | 91% |
| With sodium hydroxide In acetone at 10℃; for 1h; pH=7.5; Inert atmosphere; | 91% |
- 113647-42-0, 18668-72-9
3-Bromo-but-1-yne
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 1197932-33-4
4-(1-methylprop-2-ynyloxy)-2,8-bis(trifluoromethyl)quinoline
| Conditions | Yield |
|---|---|
| Stage #1: 2,8-bis(trifluoromethyl)quinolin-4-ol With potassium carbonate In acetone for 0.5h; Reflux; Stage #2: 3-Bromo-but-1-yne In acetone for 14h; Reflux; | 92% |
- 35853-41-9
2,8-bis(trifluoromethyl)quinolin-4-ol
- 6959-47-3
2-chloromethylpyridine hydrochloride
- 123559-29-5
4-(2-pyridylmethoxy)-2,8-bis(trifluoromethyl)quinoline
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide; toluene at 110℃; for 20h; | 90% |
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Specification
1. Introduction of 2,8-Bis(trifluoromethyl)-4-quinolinol
The 2,8-Bis(trifluoromethyl)-4-quinolinol, with its CAS NO 35853-41-9, is a kind of light grey powder. It has synonyms of 2,8-Bis(Trifluoromethyl)-4-quinolinol;2,8-Bis(trifluoromethyl)-4-hydroxyquinoline and 4-Hydroxy-2,8-bis(trifluoromethyl)quinoline. 2,8-Bis(trifluoromethyl)-4-quinolinol should be stored in shady and cool warehouse.
2. Properties of 2,8-Bis(trifluoromethyl)-4-quinolinol
(1) XLogP3-AA 3.3 (2) H-Bond Donor 1 (3) H-Bond Acceptor 8
(4) Tautomer Count 3 (5) Exact Mass 281.027533 (6) MonoIsotopic Mass 281.027533
(7) Topological Polar Surface Area 29.1 (8) Heavy Atom Count 19
(9) Complexity 410 (10) Covalently-Bonded Unit Count 1 (11) Feature 3D Acceptor Count 1
(12) Feature 3D Donor Count 1 (13) Feature 3D Cation Count 1 (14) Feature 3D Ring Count 2
(15) Effective Rotor Count 2 (16) Conformer Sampling RMSD 0.6 (17) CID Conformer Count 1
3. Structure descriptors of 2,8-Bis(trifluoromethyl)-4-quinolinol
IUPAC Name: 2,8-bis(trifluoromethyl)-1H-quinolin-4-one
InChI: InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,
16)17)18-9(5)6/h1-4H,(H,18,19)
InChIKey: JIWHKBAFGFPZKM-UHFFFAOYSA-N
Canonical SMILES : C1=CC2=C(C(=C1)C(F)(F)F)NC(=CC2=O)C(F)(F)F
4.Safety information of 2,8-Bis(trifluoromethyl)-4-quinolinol
Hazard Codes 
Xi
Risk Statements 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S37/39: Wear suitable gloves and eye/face protection
WGK Germany 3
Hazard Note Irritant
5.Toxicity data of 2,8-Bis(trifluoromethyl)-4-quinolinol
RTECS#: CAS# 35853-41-9: None listed
LD50/LC50: RTECS: Not available.
Carcinogenicity: 2,8-BIS(TRIFLUOROMETHYL)-4-QUINOLINOL, 99% - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
Other: The toxicological properties have not been fully investigated