1,1,1-Trifluorpentan-2,4-dion

1,1,1-Trifluoro-2,4-pentanedione

HCID 73943CAS 367-57-7

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)C(F)(F)F
InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N
Summenformel: C5H5F3O2
Durchschnittliche Molmasse: 154,09 g/mol
Monoisotopische Masse: 154,02416406

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1,1,1-Trifluoro-2,4-pentanedione
IUPAC: 1,1,1-trifluoropentane-2,4-dione
Lokaler Name: 1,1,1-Trifluorpentan-2,4-dion
Englischer Name: 1,1,1-Trifluoro-2,4-pentanedione
Summenformel: C5H5F3O2
Molmasse: 154.09

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 367-57-7
PubChem CID: 73943
DTXSID: DTXSID3059896
ChEMBL: CHEMBL106855
UNII: 9N20A8G8SW
EC Number: 206-698-5
Nikkaji: J142.987F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 159

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Ketones

SpringerMaterials PropertiesSchoenflies notation

Physical DescriptionClear liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 105 · 105-107 °C (lit.)
Dichte: 1.27 g/mL · 1.27 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.388(lit.)
Flammpunkt: 79 °F · 79 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
pka: 6.69 · 6.69±0.10(Predicted)
Wichte: 1.27 · 1.270
Farbe: deep brownish-yellow
Wasserlöslichkeit: slightly soluble
BRN: 1705177 · 1705177
InChI: InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C(=O)CC(=O)C
CAS Datenbank: 367 · 367-57-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4-Pentanedione, 1,1,1-trifluoro-(367-57-7)
EPA chemische Informationen: 2 · 2,4-Pentanedione, 1,1,1-trifluoro- (367-57-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 29147090
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn,F,Xi
hazard_note: Flammable/Irritant
safety_code: 36/37-36/37/39-26-16
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,4-Pentanedione, 1,1,1-trifluoro-: ACTIVE

Anwendungen

Verwenden1,1,1-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.