2-Acetyl-3-methylthiophene - CAS 13679-72-6

Catalog:	BB008416
Product Name:	2-Acetyl-3-methylthiophene
CAS:	13679-72-6
Synonyms:	1-(3-methylthiophen-2-yl)ethanone

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Computed Properties

IUPAC Name:	1-(3-methylthiophen-2-yl)ethanone
Description:	2-Acetyl-3-methylthiophene (CAS# 13679-72-6) is a useful research chemical.
Molecular Weight:	140.20
Molecular Formula:	C7H8OS
Canonical SMILES:	CC1=C(SC=C1)C(=O)C
InChI:	InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI Key:	YBJDKNXEWQSGEL-UHFFFAOYSA-N
Boiling Point:	98-99 °C (14 mmHg)
Density:	1.124 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00005443
LogP:	2.25910

Publication Number	Title	Priority Date
US-2018317488-A1	Use of Substituted Oxadiazoles for Combating Phytopathogenic Fungi	20151103
EP-3169666-B1	Substituted azaspiro(4.5)decane derivatives	20140715
US-2017210734-A1	Substituted Azaspiro(4.5)Decane Derivatives	20140715
JP-2016001567-A	Electrolytic solution and secondary battery using the same	20140612
JP-2015149250-A	Electrolytic solution and secondary battery using the same	20140207

PMID	Publication Date	Title	Journal
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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Related Functional Groups

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Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.02958605
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.02958605
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2