4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
Basic information
- CAS
23779-95-5- Standard SMILES
O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O- InChIKey
GQZVPBYGGIQINZ-UHFFFAOYSA-N- Molecular formula
- C11H6F3NO3
- Average molar mass
- 257.16 g/mol
- Monoisotopic mass
- 257.02997754
Names & identifiers
- Preferred name
- 4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
- IUPAC
- 4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
- English name
- 4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acid
- Molecular formula
- C11H6F3NO3
- Molecular weight
- 257.17
Names & synonyms
4-Hydroxy-8-(trifluoromethyl)quinoline-3-carboxylic acidDTXSID10178466EINECS 245-878-8NSC 1027923-Quinoline-3-carboxylic acid, 4-hydroxy-8-(trifluoromethyl)-RefChem:523933DTXCID40100957245-878-823779-95-54-Hydroxy-8-(trifluoromethyl)-3-quinoline-carboxylic acid4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylic acidMFCD00047603
Show more names
AURORA 17944BUTTPARK 10\01-45AKOS BBS-00002766TIMTEC-BB SBB010207OTAVA-BB BB0109850014(1S,5S,6R)-5-tert-butyl-7-oxabicyclo[4.1.0]heptane
4-oxo-8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid4-hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylic acid31601-88-43-Quinolinecarboxylic acid, 4-hydroxy-8-(trifluoromethyl)-CCG-177864-hydroxy-8-trifluoromethylquinoline-3-carboxylic acidNSC-1027924-Hydroxy-8-trifluoromethyl-quinoline-3-carboxylic acid
Database identifiers
- CAS
23779-95-5- PubChem CID
- 90260
- DTXSID
DTXSID10178466- ChEMBL
CHEMBL1704941- UNII
- 3TUF46NQ2U
- EC Number
- 245-878-8
- Nikkaji
- J242.678A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Melting point
- 292 °C · 292 °C(Solv: acetone (67-64-1))
- Boiling point
- 380.3 · 380.3±42.0 °C(Predicted)
- Density
- 1.594 · 1.594±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 0.53 · 0.53±0.30(Predicted)
- Appearance
- Off-white to light yellow Solid
- CAS DataBase Reference
- 23779 · 23779-95-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933491090 · 2933491090
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
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2933491090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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