1-(4-(Trifluoromethyl)phenyl)ethan-1-one
Basic information
- CAS
709-63-7- Standard SMILES
CC(=O)c1ccc(C(F)(F)F)cc1- InChIKey
HHAISVSEJFEWBZ-UHFFFAOYSA-N- Molecular formula
- C9H7F3O
- Average molar mass
- 188.15 g/mol
- Monoisotopic mass
- 188.04489933
Names & identifiers
- Preferred name
- 1-(4-(Trifluoromethyl)phenyl)ethan-1-one
- IUPAC
- 1-[4-(trifluoromethyl)phenyl]ethanone
- English name
- 4'-(Trifluoromethyl)acetophenone
- Molecular formula
- C9H7F3O
- Molecular weight
- 188.15
Names & synonyms
1-[4-(Trifluoromethyl)phenyl]ethan-1-one1-(4-(Trifluoromethyl)phenyl)ethan-1-oneEINECS 211-913-0DTXSID80221130NSC 88346RefChem:424558DTXCID80143621211-913-0709-63-74'-(Trifluoromethyl)acetophenone1-(4-(trifluoromethyl)phenyl)ethanone1-[4-(Trifluoromethyl)phenyl]ethanone
Show more names
1-(4-Trifluoromethyl-phenyl)-ethanone4-Acetylbe4-ACETYLBENZOFLUORIDEOn the trifluoroMethyl4-(trifluromethyl)acetophenone4-TRIFLUOROMETHYL BENZYLDEHYDE
4-(Trifluoromethyl)acetophenone4-Acetylbenzotrifluoridep-TrifluoromethylacetophenoneEthanone, 1-[4-(trifluoromethyl)phenyl]-MFCD000004014-TrifluoromethylacetophenoneNCIOpen2_0014871-Acetyl-4-(trifluoromethyl)benzene
Database identifiers
- CAS
709-63-7- PubChem CID
- 69731
- DTXSID
DTXSID80221130- UNII
- TZ2PGR8637
- EC Number
- 211-913-0
- Nikkaji
- J193.080J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 30 · 30-33 °C(lit.)
- Boiling point
- 79 · 79-80 °C8 mm Hg(lit.)
- Density
- 0.92 · 0.92
- refractive index
- 1.4604 · 1.4604
- Flash point
- 184 °F · 184 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Low Melting Solid
- color
- White to faintly yellow
- BRN
- 1870425 · 1870425
- InChI
- 1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
- InChIKey
- HHAISVSEJFEWBZ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(cc1)C(F)(F)F
- CAS DataBase Reference
- 709 · 709-63-7(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
H315 (100%): 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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29147090
- risk_code
- 36/37/38-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,F
- safety_code
- 26-36-37/39-16
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
UsesA labelled acetophenone with selective antimycobacterial activity.
General DescriptionThe enantioselective addition of dialkylzinc to 4′-(trifluoromethyl)acetophenone mediated by 1,2-bis(hydroxycamphorsulfonamido)cyclohexenes in the presence of titanium tetraisopropoxide has been investigated. Phosphorescence emission spectra of 4′-(trifluoromethyl)acetophenone has been studied using pulsed source phosphorimetry.
Upstream & downstream products
Downstream products
Related reactions
75 records
Compound notes
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