4'-Phenoxyacetophenone - CAS 5031-78-7
Catalog: |
BB027005 |
Product Name: |
4'-Phenoxyacetophenone |
CAS: |
5031-78-7 |
Synonyms: |
1-(4-phenoxyphenyl)ethanone; 1-(4-phenoxyphenyl)ethanone |
IUPAC Name: | 1-(4-phenoxyphenyl)ethanone |
Description: | 4'-Hydroxyacetophenone has been used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides, potential cytotoxic agents, via Mannich reactions. |
Molecular Weight: | 212.25 |
Molecular Formula: | C14H12O2 |
Canonical SMILES: | CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2 |
InChI: | InChI=1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3 |
InChI Key: | DJNIFZYQFLFGDT-UHFFFAOYSA-N |
Boiling Point: | 200 °C / 12 mmHg (lit.) |
Flash Point: | 235.4 °F |
Purity: | 98 % |
Density: | 1.108 g/cm3 |
MDL: | MFCD00008744 |
LogP: | 3.68150 |
Refractive Index: | n20/D 1.533 (lit.) |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
4318071 | 19700701 | Antiviral phenoxathiins and their analogs. Study of the structure-activity relationships for antiviral activity and the replacement ability in poliovirus type 3 dependent variants | Journal of medicinal chemistry |
Complexity: | 223 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.083729621 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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