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Chemical Product CAS:6312-20-51-phenyl-3-(pyridin-4-yl)propane-1,3-dione


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1-phenyl-3-(pyridin-4-yl)propane-1,3-dione ( CASNO:6312-20-5 )

Identification and Related Records
CAS Registry number:
Iupac name:
Molecular Formula:
Molecular Weight:
Canonical SMILES:
Chemical and Physical Properties
Boiling Point:
420°C at 760 mmHg
Refractive Index:
Flash Point:
Computed Properties:
Molecular Weight:225.24264 [g/mol]
Molecular Formula:C14H11NO2
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:225.078979
MonoIsotopic Mass:225.078979
Topological Polar Surface Area:47
Heavy Atom Count:17
Formal Charge:0
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:114
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