2-Thenoyltrifluoroacetone - CAS 326-91-0

Catalog:	BB021367
Product Name:	2-Thenoyltrifluoroacetone
CAS:	326-91-0
Synonyms:	4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

Technical Data

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Computed Properties

IUPAC Name:	4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
Description:	2-Thenoyltrifluoroacetone (TTFA) is an inhibitor of respiration in animals and bacteria.
Molecular Weight:	222.18
Molecular Formula:	C8H5F3O2S
Canonical SMILES:	C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F
InChI:	InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChI Key:	TXBBUSUXYMIVOS-UHFFFAOYSA-N
Boiling Point:	96-98 ℃ (8 mmHg)
Purity:	≥ 98 %
Density:	96
Appearance:	Light yellow to beige to brown crystalline powder,
MDL:	MFCD00005445
LogP:	2.45230
Vapor Pressure:	0.0069 [mmHg]

Publication Number	Title	Priority Date
CN-113501833-A	Compound capable of emitting white light and preparation method thereof	20210811
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CN-113332963-A	Preparation method of one-step core material/ferric oxide/polyacrylic acid adsorption material	20210623
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PMID	Publication Date	Title	Journal
29906494	20180915	Dihydronortanshinone, a natural product, alleviates LPS-induced inflammatory response through NF-κB, mitochondrial ROS, and MAPK pathways	Toxicology and applied pharmacology
27629431	20161101	Suppressed translation and ULK1 degradation as potential mechanisms of autophagy limitation under prolonged starvation	Autophagy
25304210	20150101	Rotenone induction of hydrogen peroxide inhibits mTOR-mediated S6K1 and 4E-BP1/eIF4E pathways, leading to neuronal apoptosis	Toxicological sciences : an official journal of the Society of Toxicology
23956101	20131101	A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development	Toxicological sciences : an official journal of the Society of Toxicology
22878791	20120828	Ru(II) sensitized lanthanide luminescence: synthesis, photophysical properties, and near-infrared luminescent determination of alpha-fetal protein (AFP)	Dalton transactions (Cambridge, England : 2003)

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (99.28%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	250
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.99623506
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	221.99623506
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2