3',4',5'-Trimethoxyacetophenone - CAS 1136-86-3

Catalog:	BB003206
Product Name:	3',4',5'-Trimethoxyacetophenone
CAS:	1136-86-3
Synonyms:	1-(3,4,5-trimethoxyphenyl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(3,4,5-trimethoxyphenyl)ethanone
Description:	3',4',5'-Trimethoxyacetophenone was used to synthesize chalcone as potential cytotoxic agents.
Molecular Weight:	210.23
Molecular Formula:	C11H14O4
Canonical SMILES:	CC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI:	InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChI Key:	VUGQIIQFXCXZJU-UHFFFAOYSA-N
Boiling Point:	173-174 °C (10 mmHg)
Melting Point:	78-80 °C
Purity:	95 %
Density:	1.089 g/cm³
Solubility:	Slightly soluble in water.
Appearance:	White to yellow crystalline powder
MDL:	MFCD00008738
LogP:	1.91500

Publication Number	Title	Priority Date
CN-112062760-A	NO donor quinoline derivative and preparation method and application thereof	20200903
CN-111454232-A	1,3, 4-thiadiazine compound and application thereof	20200530
CN-111533673-A	Compound containing thiosemicarbazone/semicarbazone structure, preparation method and medical application thereof	20200327
CN-113072501-A	1-phenyl-3- (pyrazol-4-yl) propyl-2-alkene-1-ketone derivative and preparation method and medical application thereof	20200103
CN-110590535-A	Method for preparing aromatic glyoxylic acid by oxidizing acetophenone with selenium dioxide	20191012

PMID	Publication Date	Title	Journal
22246731	20120301	Atropa belladonna hairy roots: orchestration of concurrent oxidation and reduction reactions for biotransformation of carbonyl compounds	Applied biochemistry and biotechnology
22259440	20120101	(E)-3-(2,4-Dimeth-oxy-phen-yl)-1-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
15612691	20041229	Light-directed radial combinatorial chemistry: orthogonal safety-catch protecting groups for the synthesis of small molecule microarrays	Journal of the American Chemical Society

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
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DBCO-PEG4-NHS ester
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.08920892
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.08920892
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2