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

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

  • CAS No:

    6312-20-5
  • Name:

    1-phenyl-3-(pyridin-4-yl)propane-1,3-dione
  • Molecular Formula:

    C14H11NO2
  • Molecular Weight:

    225.2426
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1-phenyl-3-(pyridin-4-yl)propane-1,3-dione ( CASNO:6312-20-5 )

Identification and Related Records
Name:
1-phenyl-3-(pyridin-4-yl)propane-1,3-dione
CAS Registry number:
6312-20-5
Iupac name:
1-phenyl-3-pyridin-4-ylpropane-1,3-dione
Synonyms:
1-phenyl-3-(4-pyridinyl)-1,3-propanedione
Molecular Formula:
C14H11NO2
Molecular Weight:
225.2426
Inchi:
InChI=1/C14H11NO2/c16-13(11-4-2-1-3-5-11)10-14(17)12-6-8-15-9-7-12/h1-9H,10H2
Canonical SMILES:
C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=NC=C2
Chemical and Physical Properties
Density:
1.184g/cm3
Boiling Point:
420°C at 760 mmHg
Refractive Index:
1.587
Flash Point:
209.3°C
Computed Properties:
Molecular Weight:225.24264 [g/mol]
Molecular Formula:C14H11NO2
XLogP3:1.8
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
Complexity:276
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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