thenoyltrifluoroacetone

Description

thenoyltrifluoroacetone · CAS 326-91-0 · C8H5F3O2S. UNII MYQ9MNW7NI. Boiling Point: 96-98 °C at 8.00E+00 mm Hg; Melting Point: 42; Melting Point: 42.8 °C.

Identification

CAS Registry Number	326-91-0
PubChem CID	5601
Molecular formula	C8H5F3O2S
IUPAC name	4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
UNII (FDA)	MYQ9MNW7NI

Computed Descriptors

Molecular Weight	222.19
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	221.99623506
Monoisotopic Mass	221.99623506
Topological Polar Surface Area	62.4
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	96-98 °C at 8.00E+00 mm Hg
Melting Point	42
Melting Point	42.8 °C
Vapor Pressure	0.0069 [mmHg]
LogP	1.46

Physical description & handling notes

• A yellow-tan solid with a weak odor; [MSDSonline]
• Studies indicate that thenoyltrifluoroacetone is a potent inhibitor of carboxylesterase activity, in addition to its ability to inhibit mitochondrial complex II activity.

Regulatory Status

GHS notification summary	1.2% (1 / 80)

GHS Hazard Classification

GHS notification summary	1.2% (1 / 80)
Reported hazard statements	H315 (98.8%), H319 (98.8%), H335 (95%)

Documented Uses

• Used as a chelating agent; [ChemIDplus]
• 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: ACTIVE
• Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

Synonyms

2-Thenoyltrifluoroacetone; 326-91-0; THENOYLTRIFLUOROACETONE; 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione; 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-; 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione; alpha-Thenoyltrifluoroacetone; Perfluoroacetyl(2-thenoyl)methane; 1-Thenoyl-3,3,3-trifluoroacetone; 1,1,1-Trifluoro-3-(2-thenoyl)acetone; MYQ9MNW7NI; DTXSID1059812; NSC-66544; TTFA cpd; Trifluorothienylacetone; RefChem:897608

Frequently Asked Questions

What are the CAS number and molecular formula of thenoyltrifluoroacetone?

CAS 326-91-0; molecular formula C8H5F3O2S; molecular weight — g/mol.

What other names is thenoyltrifluoroacetone known by?

2-Thenoyltrifluoroacetone, 326-91-0, THENOYLTRIFLUOROACETONE, 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione, 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-, 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione.

Is thenoyltrifluoroacetone classified as hazardous?

1.2% of GHS notifications report no hazard classification (1 of 80).

What are the key physical properties of thenoyltrifluoroacetone?

Boiling Point: 96-98 °C at 8.00E+00 mm Hg; Melting Point: 42; Melting Point: 42.8 °C; Vapor Pressure: 0.0069 [mmHg].

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.