2-(Trimethylacetyl)thiophene - CAS 20409-48-7

Catalog:	BB015902
Product Name:	2-(Trimethylacetyl)thiophene
CAS:	20409-48-7
Synonyms:	2,2-dimethyl-1-thiophen-2-ylpropan-1-one

Technical Data

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Computed Properties

IUPAC Name:	2,2-dimethyl-1-thiophen-2-ylpropan-1-one
Description:	2-(Trimethylacetyl)thiophene (CAS# 20409-48-7 ) is a useful research chemical.
Molecular Weight:	168.26
Molecular Formula:	C9H12OS
Canonical SMILES:	CC(C)(C)C(=O)C1=CC=CS1
InChI:	InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChI Key:	PMUOKYKJIKZPIR-UHFFFAOYSA-N
Boiling Point:	248.4 °C at 760 mmHg
Purity:	95 %
Density:	1.07 g/cm³
Appearance:	Colorless to tan liquid
MDL:	MFCD00051668
LogP:	2.97690

Publication Number	Title	Priority Date
CN-110590859-A	Manganese complex, preparation method and application thereof	20190819
US-2020392130-A1	SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS	20190614
US-2021032222-A1	Five-membered ring-substituted pyridazinol compounds and derivatives, preparation methods, herbicidal compositions and applications thereof	20180202
US-2021032229-A1	Pyridine ring-substituted pyridazinol compounds and derivatives, preparation methods, herbicidal compositions and applications thereof	20180202
US-2019210993-A1	Method for Aerobic Oxidative Coupling of Thiophenes with a Ligand-Supported Palladium Catalyst	20180109

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.06088618
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.06088618
Rotatable Bond Count:	2
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7