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3'-Methoxy-4'-(2-propyn-1-yloxy)acetophenone

3'-Methoxy-4'-(2-propyn-1-yloxy)acetophenone - CAS 956597-80-1

Catalog:	BB041799
Product Name:	3'-Methoxy-4'-(2-propyn-1-yloxy)acetophenone
CAS:	956597-80-1
Synonyms:	1-(3-methoxy-4-prop-2-ynoxyphenyl)ethanone; 1-(3-methoxy-4-prop-2-ynoxyphenyl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(3-methoxy-4-prop-2-ynoxyphenyl)ethanone
Description:	3'-Methoxy-4'-(2-propyn-1-yloxy)acetophenone (CAS# 956597-80-1 ) is a useful research chemical.
Molecular Weight:	204.22
Molecular Formula:	C12H12O3
Canonical SMILES:	CC(=O)C1=CC(=C(C=C1)OCC#C)OC
InChI:	InChI=1S/C12H12O3/c1-4-7-15-11-6-5-10(9(2)13)8-12(11)14-3/h1,5-6,8H,7H2,2-3H3
InChI Key:	UXXGJLWGTSXHPU-UHFFFAOYSA-N
LogP:	1.90980

Publication Number	Title	Priority Date
US-2008319080-A1	Amide Compounds and Their Use	20051027
US-2009131531-A1	Amide Compounds and their Use	20051027
US-7714168-B2	Amide compounds and their use	20051027
US-7902400-B2	Amide compounds and their use	20051027

PMID	Publication Date	Title	Journal
21522658	20101218	1-[3-Meth-oxy-4-(prop-2-yn-1-yl-oxy)phen-yl]ethanone	Acta crystallographica. Section E, Structure reports online

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[91125-43-8]
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[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
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Complexity:	263
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.078644241
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	204.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7