2-Methoxythiophene - CAS 16839-97-7

Catalog:	BB012468
Product Name:	2-Methoxythiophene
CAS:	16839-97-7
Synonyms:	Thiophene, 2-methoxy-

Technical Data

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Computed Properties

Related CAS:	130410-20-7 (2-Methoxythiophene free radical)
IUPAC Name:	2-methoxythiophene
Description:	2-Methoxythiophene (CAS# 16839-97-7) is used in organic synthesis of chromophores displaying unique optical and thermal properties.
Molecular Weight:	114.17
Molecular Formula:	C5H6OS
Canonical SMILES:	COC1=CC=CS1
InChI:	InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3
InChI Key:	OKEHURCMYKPVFW-UHFFFAOYSA-N
Boiling Point:	74-75°C at 50 Torr
Purity:	≥95%
Density:	1.120 g/cm3
MDL:	MFCD00014526
LogP:	1.75670

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PMID	Publication Date	Title	Journal
22284503	20120130	Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis	Talanta

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Related Functional Groups

Thiophenes

[79485-96-4]
3-Bromo-2,4-dimethylthiophene
[38401-73-9]
5-(3-Nitrophenyl)-2-thiophenecarbaldehyde
[113387-75-0]
Methyl 3-hydroxy-5-(1H-pyrazol-1-yl)thiophene-2-carboxylate
[308831-93-8]
Ethyl 2-[(ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate
[315683-17-1]
Ethyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
[40106-16-9]
Ethyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	56
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.01393598
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.01393598
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9