2'-Methoxyacetophenone - CAS 579-74-8
Catalog: |
BB029887 |
Product Name: |
2'-Methoxyacetophenone |
CAS: |
579-74-8 |
Synonyms: |
1-(2-methoxyphenyl)ethanone |
IUPAC Name: | 1-(2-methoxyphenyl)ethanone |
Description: | 2'-Methoxyacetophenone (CAS# 579-74-8) is a useful building block, often used in the preparation of chalcones, such as the chalcones of 3-benzylidene-2-chlorocyclohex-1-enecarbaldehyde for use as potential anti-proliferative agents. |
Molecular Weight: | 150.17 |
Molecular Formula: | C9H10O2 |
Canonical SMILES: | CC(=O)C1=CC=CC=C1OC |
InChI: | InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3 |
InChI Key: | DWPLEOPKBWNPQV-UHFFFAOYSA-N |
Boiling Point: | 131 °C (18 mmHg) |
Purity: | 99 % |
Density: | 1.09 g/cm3 |
Solubility: | 2114 mg/L at 25 °C (est) |
Appearance: | Clear slightly yellow to orange or slightly |
Storage: | Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00008725 |
LogP: | 1.89780 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
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WO-2021177287-A1 | Catalyst containing activated carbon on which ruthenium complex is adsorbed, and method for producing reduction product using same | 20200303 |
PMID | Publication Date | Title | Journal |
20544255 | 20101101 | Didymosphaeria igniaria: a new microorganism useful for the enantioselective reduction of aryl-aliphatic ketones | Journal of industrial microbiology & biotechnology |
19251817 | 20090601 | Key residues controlling binding of diverse ligands to human cytochrome P450 2A enzymes | Drug metabolism and disposition: the biological fate of chemicals |
18669584 | 20081101 | Characterization of CYP2A13*2, a variant cytochrome P450 allele previously found to be associated with decreased incidences of lung adenocarcinoma in smokers | Drug metabolism and disposition: the biological fate of chemicals |
17177397 | 20061227 | Direct observation of the oxidative addition of the aryl carbon-oxygen bond to a ruthenium complex and consideration of the relative reactivity between aryl carbon-oxygen and aryl carbon-hydrogen bonds | Journal of the American Chemical Society |
16826293 | 20060721 | Stereoselective ketone reduction by a carbonyl reductase from Sporobolomyces salmonicolor. Substrate specificity, enantioselectivity and enzyme-substrate docking studies | Organic & biomolecular chemistry |
Complexity: | 143 |
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: | 1.8 |
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