4'-Methoxyacetophenone - CAS 100-06-1

Name: 4'-Methoxyacetophenone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-(4-methoxyphenyl)ethanone
Description:	4'-Methoxyacetophenone acts as a reagent in the synthesis of pyrazole derivatives that functions as anticancer agents. An intermediate for the pharmaceutical industry.
Molecular Weight:	150.17
Molecular Formula:	C9H10O2
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)OC
InChI:	InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChI Key:	NTPLXRHDUXRPNE-UHFFFAOYSA-N
Boiling Point:	260 °C
Melting Point:	38 °C
Flash Point:	138 °C
Purity:	> 99.0 % (GC)
Solubility:	water, 2474 mg/L @ 25 °C (est)
Appearance:	White to almost white powder to crystal
Storage:	0-10 °C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00008745
LogP:	1.89780
Refractive Index:	1.547 (41°C)
Stability:	Stable at room temperature in closed containers under normal storage and handling conditions. May discolor on exposure to light.
Vapor Pressure:	0.00644 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021187884-A1	Liquid crystal polymer film and laminate comprising the same	20191223
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WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021123144-A1	Pro-perfume compositions	20191220
WO-2021123229-A1	Synthesis of lactone derivatives and their use in the modification of proteins	20191220

PMID	Publication Date	Title	Journal
26244607	20151101	Dual regulation of skin sensitizer-induced HMOX1 expression by Bach1 and Nrf2: Comparison to regulation of the AKR1C2-ARE element in the KeratinoSens cell line	Toxicology and applied pharmacology
22160343	20120601	Stereoselective bioreduction of 1-(4-methoxyphenyl)ethanone by whole cells of marine-derived fungi	Marine biotechnology (New York, N.Y.)
22412749	20120301	N-(2-Hy-droxy-eth-yl)-5-(4-meth-oxy-phen-yl)-4H-pyrazole-3-carboxamide	Acta crystallographica. Section E, Structure reports online
21920952	20111201	An in vitro test to screen skin sensitizers using a stable THP-1-derived IL-8 reporter cell line, THP-G8	Toxicological sciences : an official journal of the Society of Toxicology
22058936	20110901	(E)-3-(2H-1,3-Benzodioxol-5-yl)-1-(7-hy-droxy-5-meth-oxy-2,2-dimethyl-chroman-8-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.068079557
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	150.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7