4-(Trifluoromethyl)benzoylacetonitrile - CAS 71682-94-5
Catalog: |
BB034450 |
Product Name: |
4-(Trifluoromethyl)benzoylacetonitrile |
CAS: |
71682-94-5 |
Synonyms: |
3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile; 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile |
IUPAC Name: | 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile |
Description: | 4-(Trifluoromethyl)benzoylacetonitrile (CAS# 71682-94-5) is a useful research chemical. |
Molecular Weight: | 213.16 |
Molecular Formula: | C10H6F3NO |
Canonical SMILES: | C1=CC(=CC=C1C(=O)CC#N)C(F)(F)F |
InChI: | InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2 |
InChI Key: | FSYIJSKUDBUEQZ-UHFFFAOYSA-N |
Boiling Point: | 316.192 °C at 760 mmHg |
Density: | 1.297 g/cm3 |
MDL: | MFCD02260793 |
LogP: | 2.80178 |
Publication Number | Title | Priority Date |
CN-112876482-A | Polysubstituted heterocyclic derivative, preparation method and medical application thereof | 20201231 |
US-2021101901-A1 | Preparation of pyrazolo[3,4-b]pyridines as antimalarials | 20191004 |
WO-2021067967-A1 | Preparation of pyrazolo[3,4-b]pyridines as antimalarials | 20191004 |
WO-2021012018-A1 | Inhibitor compounds | 20190724 |
CN-110272400-A | The synthetic method of 2- trifluoromethyl substituted furan compound and its derivative | 20190722 |
Complexity: | 281 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.0401483 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.0401483 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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