Basic information
- CAS
367-57-7- Standard SMILES
CC(=O)CC(=O)C(F)(F)F- InChIKey
SHXHPUAKLCCLDV-UHFFFAOYSA-N- Molecular formula
- C5H5F3O2
- Average molar mass
- 154.09 g/mol
- Monoisotopic mass
- 154.02416406
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,1,1-Trifluoro-2,4-pentanedione
- IUPAC
- 1,1,1-trifluoropentane-2,4-dione
- English name
- 1,1,1-Trifluoro-2,4-pentanedione
- Molecular formula
- C5H5F3O2
- Molecular weight
- 154.09
Names & synonyms
367-57-71,1,1-Trifluoro-2,4-pentanedione1,1,1-Trifluoropentane-2,4-dioneTrifluoroacetylacetone1,1,1-Trifluoroacetylacetone2,4-Pentanedione, 1,1,1-trifluoro-9N20A8G8SWtrifluoro-acetylacetoneNSC-9455DTXSID3059896TFAA cpdRefChem:70855
Show more names
tfacacTfpd-H(TrifluorAKOS MSC-0319CF3COH=CHCOCH31,1,1-Trifluoro-2,4-Trifluoro-2,4-pentaneuoro-2,4-pentanedione
DTXCID10392181,1,1-TFAA206-698-5(Trifluoroacetyl)acetoneAcetyl trifluoroacetoneMFCD000004271,1,1-Trifluoro-2,4-pentadionealpha,alpha,alpha-Trifluoroacetylacetone
Database identifiers
- CAS
367-57-7- PubChem CID
- 73943
- DTXSID
DTXSID3059896- ChEMBL
CHEMBL106855- UNII
- 9N20A8G8SW
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Ketones
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionClear liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Boiling point
- 105 · 105-107 °C (lit.)
- Density
- 1.27 g/mL · 1.27 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.388(lit.)
- Flash point
- 79 °F · 79 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- pka
- 6.69 · 6.69±0.10(Predicted)
- Specific Gravity
- 1.27 · 1.270
- color
- deep brownish-yellow
- Water Solubility
- slightly soluble
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,4-Pentanedione, 1,1,1-trifluoro-
1,1,1-Trifluoro-2,4-pentanedione: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See 1,1,1,5,5,5-Hexafluoroacetylacetone and 1,4-Dibromo-2,3-butanedione.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29147090
- risk_code
- 10-20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,F,Xi
- hazard_note
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Pentanedione, 1,1,1-trifluoro-: ACTIVE
Applications
Uses1,1,1-Trifluoro-2,4-pentanedione has been used as reagent in the preparation of 2-alkylcarbonyl and 2-benzoyl-3-trifluoromethylquinoxaline 1,4-di-N-oxide derivatives.
General Description1,1,1-Trifluoro-2,4-pentanedione is known as trifluoro-acetylacetone (TFAA). Molecular structure of 1,1,1-trifluoro-pentane-2,4-dione has been investigated by Density Functional Theory (DFT) calculations.
Upstream & downstream products
Downstream products
Related reactions
92 records
Compound notes
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