Methyl 4-(trifluoromethyl)benzoylacetate - CAS 212755-76-5
Catalog: |
BB016742 |
Product Name: |
Methyl 4-(trifluoromethyl)benzoylacetate |
CAS: |
212755-76-5 |
Synonyms: |
3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid methyl ester; methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate |
IUPAC Name: | methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate |
Description: | Methyl 4-(trifluoromethyl)benzoylacetate (CAS# 212755-76-5) is a useful research chemical. |
Molecular Weight: | 246.18 |
Molecular Formula: | C11H9F3O3 |
Canonical SMILES: | COC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F |
InChI: | InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3 |
InChI Key: | NMJOILIYLOHXGP-UHFFFAOYSA-N |
Boiling Point: | 271.6 °C at 760 mmHg |
Density: | 1.289 g/cm3 |
Appearance: | Off-white to light yellow powder |
MDL: | MFCD00216521 |
LogP: | 2.45120 |
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 |
Publication Number | Title | Priority Date |
WO-2021194326-A1 | Aminopyrimidine derivatives and their use as aryl hydrocarbon receptor modulators | 20200327 |
US-10683293-B2 | Optionally fused heterocyclyl-substituted derivatives of pyrimidine useful for the treatment of inflammatory, metabolic, oncologic and autoimmune diseases | 20140804 |
US-2017342074-A1 | Optionally fused heterocyclyl-substituted derivatives of pyrimidine useful for the treatment of inflammatory, metabolic, oncologic and autoimmune diseases | 20140804 |
US-2020392140-A1 | Optionally fused heterocyclyl- substituted derivatives of pyrimidine useful for the treatment of inflammatory, metabolic, oncologic and autoimmune diseases | 20140804 |
US-2012277224-A1 | Heterocyclic compounds for the inhibition of pask | 20110426 |
Complexity: | 291 |
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 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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