Methyl 3-Trifluoromethylbenzoylacetate - CAS 93618-66-7
Catalog: |
BB040991 |
Product Name: |
Methyl 3-Trifluoromethylbenzoylacetate |
CAS: |
93618-66-7 |
Synonyms: |
3-oxo-3-[3-(trifluoromethyl)phenyl]propanoic acid methyl ester; methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate |
IUPAC Name: | methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate |
Description: | Methyl 3-Trifluoromethylbenzoylacetate (CAS# 93618-66-7) is a useful research chemical. |
Molecular Weight: | 246.18 |
Molecular Formula: | C11H9F3O3 |
Canonical SMILES: | COC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F |
InChI: | InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3 |
InChI Key: | RPRMYRPHNDGZOY-UHFFFAOYSA-N |
Boiling Point: | 94-96 ℃ (0.2 mmHg) |
Density: | 1.289 g/cm3 |
MDL: | MFCD00216522 |
LogP: | 2.45120 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2013229589-A1 | Aminomethylene pyrazolones with therapeutic activity | 20120306 |
EP-2822945-A1 | Aminomethylene pyrazolones with therapeutic activity | 20120306 |
EP-2822945-B1 | Aminomethylene pyrazolones with therapeutic activity | 20120306 |
JP-2015509516-A | Aminomethylenepyrazolone with therapeutic activity | 20120306 |
JP-6328570-B2 | Aminomethylenepyrazolone with therapeutic activity | 20120306 |
Complexity: | 299 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 246.05037863 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 246.05037863 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 43.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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