1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one

• ChemBase ID: 168126
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC1OC1
• Canonical SMILES: O=C(c1ccccc1OCC1CO1)CCc1ccccc1
• InChI: InChI=1S/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2
• InChIKey: AUZMQKJKLUZHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one
• Synonyms: 1-[2-(Oxiranylmethoxy)phenyl]-3-phenyl-1-propanone; 2-[[2-(3-Phenylpropanoyl)phenoxy]methyl]oxirane; Propafenone Imp. C (EP); 2'-(2,3-Epoxypropoxy)-3-phenylpropiophenone

Database IDs

• CAS Number: 22525-95-7
• PubChem SID: 162262258
• PubChem CID: 90797

CALCULATED PROPERTIES

• Acid pKa: 16.332642
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4933972
• LogD (pH = 7.4): 3.4933972
• Log P: 3.4933972
• Molar Refractivity: 80.9916 cm^3
• Polarizability: 31.66592 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 52-54°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E589700

An impurity in the synthesis of propafenone (P757500)