CAS 326-06-7 4,4,4-Trifluoro-1-phenyl-1,3-butanedione (HCID 67589)

Overview

can trap reactive metabolites of carcinogens

Names & identifiers

Preferred name: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
IUPAC: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
English name: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
Molecular formula: C10H7F3O2
Molecular weight: 216.16

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 252

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated

SpringerMaterials PropertiesChemical shift

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

Physicochemical properties

Melting point: 38 · 38-40 °C(lit.)
Boiling point: 224 °C · 224 °C(lit.)
Density: 1 · 1,113 g/cm3
Flash point: 210 °F · 210 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 95 % · 95% ethanol: soluble25mg/mL, clear, colorless to yellow
form: Crystalline Low Melting Solid
pka: 1 · pK1: 6.35 (25°C)
color: White to yellow
Water Solubility: 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 DataBase Reference: 326 · 326-06-7(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- (326-06-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Uses & manufacturing

UsesCan trap reactive metabolites of carcinogens. [ChemIDplus]

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

Applications · 1 item

Uses4,4,4-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.