2'-Methylacetophenone - CAS 577-16-2
Catalog: |
BB029799 |
Product Name: |
2'-Methylacetophenone |
CAS: |
577-16-2 |
Synonyms: |
1-(2-methylphenyl)ethanone |
IUPAC Name: | 1-(2-methylphenyl)ethanone |
Description: | 2'-Methylacetophenone (CAS# 577-16-2) is also used to synthesize aryl- and indolyl-cyanoaminopyridines with anti-inflammatory, analgesic, and antipyretic activities (2). |
Molecular Weight: | 134.18 |
Molecular Formula: | C9H10O |
Canonical SMILES: | CC1=CC=CC=C1C(=O)C |
InChI: | InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 |
InChI Key: | YXWWHNCQZBVZPV-UHFFFAOYSA-N |
Boiling Point: | 214 °C |
Purity: | 95 % |
Density: | 1.026 g/cm3 |
Solubility: | 1123 mg/L at 25 °C (est) |
Appearance: | Clear colourless to light yellow liquid |
Storage: | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00008734 |
LogP: | 2.19760 |
GHS Hazard Statement: | H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] |
Precautionary Statement: | P261, P271, P280, P302+P352, P304+P312, P304+P340, P312, P322, P363, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22277957 | 20120601 | Ketonization of enols in aqueous solution: is carbon protonation always rate-determining? | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
22429095 | 20120411 | Acaricidal toxicity of 2'-hydroxy-4'-methylacetophenone isolated from Angelicae koreana roots and structure-activity relationships of its derivatives | Journal of agricultural and food chemistry |
22091870 | 20111216 | Electronic-state switching strategy in the photochemical synthesis of indanones from o-methyl phenacyl epoxides | Organic letters |
21114294 | 20101222 | Room-temperature regioselective C-H/olefin coupling of aromatic ketones using an activated ruthenium catalyst with a carbonyl ligand and structural elucidation of key intermediates | Journal of the American Chemical Society |
20670023 | 20100806 | Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis | The Journal of organic chemistry |
Complexity: | 129 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 134.073164938 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 134.073164938 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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