3-Acetylthiophene - CAS 1468-83-3
Catalog: |
BB010132 |
Product Name: |
3-Acetylthiophene |
CAS: |
1468-83-3 |
Synonyms: |
1-thiophen-3-ylethanone |
IUPAC Name: | 1-thiophen-3-ylethanone |
Description: | 3-Acetylthiophene (CAS# 1468-83-3) is used as the starting material in the synthesis of rac Duloxetine 3-Thiophene Isomer Hydrochloride (D721025); an isomeric impurity of the antidepressant Duloxetine (D721000). |
Molecular Weight: | 126.18 |
Molecular Formula: | C6H6OS |
Canonical SMILES: | CC(=O)C1=CSC=C1 |
InChI: | InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 |
InChI Key: | RNIDWJDZNNVFDY-UHFFFAOYSA-N |
Boiling Point: | 208-210 °C (748 mmHg) |
Melting Point: | 57-61 °C |
Purity: | 95 % |
Density: | 1.142 g/cm3 |
Solubility: | 8307 mg/L at 25 °C (est) |
Appearance: | White to light yellow crystal powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00005468 |
LogP: | 1.95070 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112961112-A | (Z) -enaminone compound and synthesis method thereof | 20210221 |
CN-110627610-A | Method for synthesizing alkyne by catalyzing asymmetric cross coupling | 20190829 |
US-2020392130-A1 | SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS | 20190614 |
WO-2020249791-A1 | SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS | 20190614 |
WO-2020241498-A1 | Luminescent europium complex | 20190529 |
PMID | Publication Date | Title | Journal |
21633162 | 20110601 | 1-(Thiophen-3-yl)ethanone | Acta crystallographica. Section C, Crystal structure communications |
21558759 | 20110101 | Transition metal catalyzed manipulation of non-polar carbon-hydrogen bonds for synthetic purpose | Proceedings of the Japan Academy. Series B, Physical and biological sciences |
18310936 | 20080301 | A poly(3-acetylthiophene) modified glassy carbon electrode for selective voltammetric measurement of uric acid in urine sample | Chemical & pharmaceutical bulletin |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 101 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 126.01393598 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 126.01393598 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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