Basic information
- CAS
35853-41-9- Standard SMILES
O=c1cc(C(F)(F)F)[nH]c2c(C(F)(F)F)cccc12- InChIKey
JIWHKBAFGFPZKM-UHFFFAOYSA-N- Molecular formula
- C11H5F6NO
- Average molar mass
- 281.15 g/mol
- Monoisotopic mass
- 281.02753276
Names & identifiers
- Preferred name
- 2,8-Bis(trifluoromethyl)quinolin-4-ol
- IUPAC
- 2,8-bis(trifluoromethyl)-1H-quinolin-4-one
- English name
- 2,8-Bis(trifluoromethyl)-4-quinolinol
- Molecular formula
- C11H5F6NO
- Molecular weight
- 281.15
Names & synonyms
2,8-Bis(trifluoromethyl)-4-hydroxyquinoline2,8-Bis(trifluoromethyl)quinolin-4-ol2,8-bis(trifluoromethyl)-4-quinolinol4-Quinolinol, 2,8-bis(trifluoromethyl)-VO1XSY74EWEINECS 252-762-04-Hydroxy-2,8-bis(trifluoromethyl)quinolineUNII-VO1XSY74EWDTXSID20189402RefChem:83565DTXCID10111893252-762-0
Show more names
BUTTPARK 94\04-03Mefloquine Impurity 62,8-Bis(Trifluoromethyl)-4-Hyd2,8-Bis-(trifluoromethyl)-4-quinoli2,8-Bis(trifluoromethyl)quinoline-4-ol4-Quinolinol,2,8-bis(trifluoroMethyl)-2,8-BIS-TRIFLUOROMETHYL-4-HYDROXYCHINOLE
35853-41-92,8-bis(trifluoromethyl)-1H-quinolin-4-one2,8-Bis(trifluoromethyl)quinolin-4(1H)-one949507-83-9MFCD000750912,8-di(trifluoromethyl)quinolin-4-olCC-PMLSC-DMA-P104Maybridge1_004836
Database identifiers
- CAS
35853-41-9- PubChem CID
- 736140
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 410
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- 130 · 130-134 °C(lit.)
- Boiling point
- 305.9 · 305.9±37.0 °C(Predicted)
- Density
- 1.4837 · 1.4837 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 5.84 · 5.84±0.40(Predicted)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- 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
- SMILES
- N1C2C(=CC=CC=2C(F)(F)F)C(O)=CC=1C(F)(F)F
- CAS DataBase Reference
- 35853 · 35853-41-9(CAS DataBase Reference)
- FDA UNII
- 1 XSY74EW · VO1XSY74EW
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 19% (11 of 58) of reports.
Warning
H315 (79.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2,8-bis(trifluoromethyl)quinolin-4-ol (EC: 252-762-0)
Hazard Classes and CategoriesSkin Irrit. 2 (79.3%)
Safety data
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29334900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses2,8-Bis(trifluoromethyl)-4-quinolinol is a simplified quinine derivative that exhibits the highest antifungal activity among its series and serves as a lead compound for further structural modification[6]. This compound acts as a starting material for synthesizing quinoline derivatives with various substitutions at the 4-OH position, including specific series such as compounds 4g–i[7-8]. It reacts with methyl chloroacetate in DMF using K2CO3 to form intermediates, and undergoes conversion to yield 4-bromo-2,8-bis(trifluoromethyl)quinoline[6].
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
常熟市海天医药原料有限公司13913622609 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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