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