Methyl Thiophene-2-acetate - CAS 19432-68-9

Catalog:	BB015050
Product Name:	Methyl Thiophene-2-acetate
CAS:	19432-68-9
Synonyms:	2-thiophen-2-ylacetic acid methyl ester; methyl 2-thiophen-2-ylacetate

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Computed Properties

IUPAC Name:	methyl 2-thiophen-2-ylacetate
Description:	Methyl 2-Thiopheneacetate can be used as a substrate for penicillin amidase on Eupergit C.
Molecular Weight:	156.20
Molecular Formula:	C7H8O2S
Canonical SMILES:	COC(=O)CC1=CC=CS1
InChI:	InChI=1S/C7H8O2S/c1-9-7(8)5-6-3-2-4-10-6/h2-4H,5H2,1H3
InChI Key:	KNKIXYMOHMYZJR-UHFFFAOYSA-N
Boiling Point:	50 °C (0.06 mmHg)
Density:	1.188 g/cm³
MDL:	MFCD00041213
LogP:	1.46360

Publication Number	Title	Priority Date
CN-111205266-A	Synthetic method of 2-thiopheneacetic acid	20200117
WO-2021027304-A1	Analgesic compound, preparation method therefor, and pharmaceutical use thereof	20190814
CN-112789276-A	Analgesic compounds, their preparation and their pharmaceutical use	20190814
US-2020397797-A1	Heterocyclic compounds	20190606
WO-2020247504-A1	Heterocyclic compounds	20190606

PMID	Publication Date	Title	Journal
19404598	20090801	Irresistible bouquet of death--how are burying beetles (Coleoptera: Silphidae: Nicrophorus) attracted by carcasses	Die Naturwissenschaften

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.02450067
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.02450067
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5