4,4,4-Trifluor-1-phenylbutan-1,3-dion

4,4,4-Trifluoro-1-phenyl-1,3-butanedione

HCID 67589CAS 326-06-7

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Grundinformationen

Standard-SMILES: O=C(CC(=O)C(F)(F)F)c1ccccc1
InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N
Summenformel: C10H7F3O2
Durchschnittliche Molmasse: 216,16 g/mol
Monoisotopische Masse: 216,03981412

Überblick

can trap reactive metabolites of carcinogens

Namen und Bezeichner

Bevorzugter Name: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
IUPAC: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
Lokaler Name: 4,4,4-Trifluor-1-phenylbutan-1,3-dion
Englischer Name: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
Summenformel: C10H7F3O2
Molmasse: 216.16

Namen und Synonyme

326-06-74,4,4-Trifluoro-1-phenyl-1,3-butanedioneBenzoyl(trifluoroacetyl)methane1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-DTXSID2049268NSC-42628V9YSB8JR2PDTXCID1029124RefChem:5069304,4,4-TFBP206-307-84,4,4-Trifluoro-1-phenylbutane-1,3-dione

Weitere Namen anzeigen

NSC 42628NSC 405720AKOS MSC-0330Celecoxib Impurity 35LABOTEST-BB LT000051894-Phenyl-1,1,1-trifluorobuta

Benzoyl-1,1,1-trifluoroacetoneBenzoyltrifluoroacetone3-Benzoyl-1,1,1-trifluoroacetoneMFCD000004254,4,4-Trifluoro-1-phenyl-butane-1,3-dione1-Benzoyl-3,3,3-trifluoroacetone1-Phenyl-4,4,4-trifluorobutane-1,3-dione1,1,1-Trifluoro-4-phenyl-2,4-butanedione

Datenbank-Bezeichner

CAS: 326-06-7
PubChem CID: 67589
DTXSID: DTXSID2049268
ChEMBL: CHEMBL421036
UNII: V9YSB8JR2P
EC Number: 206-307-8
Nikkaji: J105.357D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 252

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated

SpringerMaterials PropertiesChemical shift

Physical DescriptionOff-white crystalline solid; mp = 38-40 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40 °C(lit.)
Siedepunkt: 224 °C · 224 °C(lit.)
Dichte: 1 · 1,113 g/cm3
Flammpunkt: 210 °F · 210 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 95 % · 95% ethanol: soluble25mg/mL, clear, colorless to yellow
Aggregatzustand: Crystalline Low Melting Solid
pka: 1 · pK1: 6.35 (25°C)
Farbe: White to yellow
Wasserlöslichkeit: Sparingly Soluble in water (0.24 g/L) (25°C).
BRN: 1875083 · 1875083
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CC(=O)C(F)(F)F
CAS Datenbank: 326 · 326-06-7(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- (326-06-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

UsesCan trap reactive metabolites of carcinogens. [ChemIDplus]

General Manufacturing Information1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden4,4,4-Trifluoro-1-phenyl-1,3-butanedione was used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents via Schiff base condensation reaction. It was also used in mixed-ligand chelate extraction of trivalent lanthanides and as a ligand in the preparation of ternary lanthanide (Ln) complexes.