4-Trifluoroacetylaniline
Basic information
- CAS
23516-79-2- Standard SMILES
Nc1ccc(C(=O)C(F)(F)F)cc1- InChIKey
GHGLSQSKVJUUNZ-UHFFFAOYSA-N- Molecular formula
- C8H6F3NO
- Average molar mass
- 189.13 g/mol
- Monoisotopic mass
- 189.04014847
Names & identifiers
- Preferred name
- 4-Trifluoroacetylaniline
- IUPAC
- 1-(4-aminophenyl)-2,2,2-trifluoroethanone
- English name
- 1-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone
- Molecular formula
- C8H6F3NO
- Molecular weight
- 189.13
Names & synonyms
23516-79-21-(4-aminophenyl)-2,2,2-trifluoroethanone1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one4-(Trifluoroacetyl)aniline4-trifluoroacetylanilineEthanone, 1-(4-aminophenyl)-2,2,2-trifluoro-KT8SA3W67ZEINECS 245-709-8P-TRIFLUOROACETYLANILINEDTXSID50178102P-(TRIFLUOROACETYL)ANILINERefChem:527073
Show more names
4-AMinophenyl TrifluoroMethyl Ketone1-4-Amino-phenyl-2,2,2-trifluoro-ethanone1-(4-Amino-phenyl)-2,2,2-trifluoro-ethanol
DTXCID40100593245-709-81-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone4'-amino-2,2,2-trifluoroacetophenoneMFCD056637901-(4-amino-phenyl)-2,2,2-trifluoro-ethanoneUNII-KT8SA3W67ZSCHEMBL1851024
Database identifiers
- CAS
23516-79-2- PubChem CID
- 90138
- DTXSID
DTXSID50178102- UNII
- KT8SA3W67Z
- EC Number
- 245-709-8
- Nikkaji
- J228.986E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 92 · 92-94°C
- Boiling point
- 269.1 · 269.1±35.0℃ (760 Torr)
- Density
- 1.354 · 1.354±0.06 g/cm3 (20 ºC 760 Torr)
- Flash point
- 116.5 · 116.5±25.9℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 1.56 · 1.56±0.10(Predicted)
- form
- powder
- color
- Light chocolate brown
- InChI
- InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
- InChIKey
- GHGLSQSKVJUUNZ-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(N)C=C1)C(F)(F)F
- CAS DataBase Reference
- 23516 · 23516-79-2(CAS DataBase Reference)
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
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, 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 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. 5 (100%)
Safety data
- hs_code
- 2922390090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesNovel trifluoroacetophenone derivatives as malonyl-CoA decarboxylase inhibitors.
Related reactions
5 records
Compound notes
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