Di-2-thienyl ketone - CAS 704-38-1

Catalog:	BB034153
Product Name:	Di-2-thienyl ketone
CAS:	704-38-1
Synonyms:	dithiophen-2-ylmethanone

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Computed Properties

IUPAC Name:	dithiophen-2-ylmethanone
Description:	Di-2-thienyl ketone (CAS# 704-38-1) is a useful research chemical.
Molecular Weight:	194.27
Molecular Formula:	C9H6OS2
Canonical SMILES:	C1=CSC(=C1)C(=O)C2=CC=CS2
InChI:	InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
InChI Key:	GUTQMBQKTSGBPQ-UHFFFAOYSA-N
Boiling Point:	323 °C at 760 mmHg
Density:	1.326 g/cm³
MDL:	MFCD00052096
LogP:	3.04060

Publication Number	Title	Priority Date
US-2021322310-A1	Inhalable Formulation of a Solution Containing Tiotropium Bromide	20200416
US-2021322311-A1	Inhalable Formulation of a Solution Containing Tiotropium Bromide and Olodaterol	20200416
WO-2021165795-A1	Ascorbic acid component for use in a method of treating the surface of a prepared tooth	20200219
WO-2021124114-A1	Composition including unsaturated polyester resin, epoxy resin, and photoinitiator and method of using the same	20191218
CN-110407739-A	A kind of preparation method of (4,6- diaryl-tetrahydropyridine -3- base) (aryl) ketone	20190826

PMID	Publication Date	Title	Journal
22462876	20120328	Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution	The Journal of chemical physics
21117667	20101223	Investigation of excited state structural dynamics of bis(2-thienyl)ketone in the condensed phase using Raman, IR, and UV-visible spectroscopy aided by density functional theory calculation	The journal of physical chemistry. B
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology
18969363	20040310	Nuclear magnetic resonance and optosensing properties of di-2-thienyl ketone p-nitrophenylhydrazone (DSKNPH) in non-aqueous media	Talanta

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Related Functional Groups

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.98600716
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.98600716
Rotatable Bond Count:	2
Topological Polar Surface Area:	73.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3