2-Methylthiophene - CAS 554-14-3

Catalog:	BB029035
Product Name:	2-Methylthiophene
CAS:	554-14-3
Synonyms:	2-methylthiophene

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Computed Properties

IUPAC Name:	2-methylthiophene
Description:	2-Methylthiophene (CAS# 554-14-3) is used in preparation of (pyridinyl)(thienyl)pyridinones via rhodium-catalyzed dehydrogenative coupling of N-pyridinyl pyridones with thiophenes.
Molecular Weight:	98.17
Molecular Formula:	C5H6S
Canonical SMILES:	CC1=CC=CS1
InChI:	InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChI Key:	XQQBUAPQHNYYRS-UHFFFAOYSA-N
Boiling Point:	113 °C
Melting Point:	-63 °C
Purity:	98 %
Density:	1.014 g/cm³
Appearance:	Clear colorless to slightly yellow liquid
Storage:	Flammables area
MDL:	MFCD00005451
LogP:	2.05650
Vapor Pressure:	24.9 [mmHg]

Publication Number	Title	Priority Date
US-2015322076-A1	Spiropyrrolidines as mdm2 inhibitors	20140818
WO-2015192910-A1	Process for the polymerization of propylene	20140620
WO-2015193291-A1	Process for the polymerization of propylene	20140620
WO-2015193216-A1	Pyrazolyl-triazolyl-pyridines as pest-control agents	20140618
WO-2015193218-A1	Halogen-substituted compounds	20140618

PMID	Publication Date	Title	Journal
22735464	20120821	Structural, spectroscopic, and electrochemical properties of tri- and tetradentate N3 and N3S copper complexes with mixed benzimidazole/thioether donors	Dalton transactions (Cambridge, England : 2003)
22867434	20120820	Radical pathway in catecholase activity with zinc-based model complexes of compartmental ligands	Inorganic chemistry
22515263	20120524	Mechanisms for the reaction of thiophene and methylthiophene with singlet and triplet molecular oxygen	The journal of physical chemistry. A
22076790	20120301	On the mode of action of the herbicides cinmethylin and 5-benzyloxymethyl-1, 2-isoxazolines: putative inhibitors of plant tyrosine aminotransferase	Pest management science
22347034	20120201	2-(Thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Thiophenes

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[13196-28-6]
2-Phenyl-1-(thiophen-2-yl)ethanone
[1263280-02-9]
Ethyl 4-fluorobenzo[b]thiophene-2-carboxylate
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[179556-14-0]
Ethyl 5-(methylsulfonamido)-1H-indole-2-carboxylate
[306934-99-6]
Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate

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GHS Hazard Statement:	H225 (11.23%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P312, P322, P330, P363, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	43.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.01902136
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	98.01902136
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3