1-(2-hydroxyphenyl)-3-phenylpropan-1-one

• ChemBase ID: 148390
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc(cc1)CCC(=O)c1ccccc1O
• Canonical SMILES: O=C(c1ccccc1O)CCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• InChIKey: JCPGMXJLFWGRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-phenylpropan-1-one
• Synonyms: 2′-Hydroxy-3-phenylpropiophenone; 1-(2-Hydroxy-phenyl)-3-phenyl-propan-1-one; Propafenone Imp. A (EP); 2'-Hydroxy-3-phenylpropiophenone; 1-(2-hydroxyphenyl)-3-phenylpropan-1-one; 2′-羟基-3-苯基苯丙酮

Database IDs

• CAS Number: 3516-95-8
• EC Number: 222-521-4
• MDL Number: MFCD00002221
• PubChem SID: 24846572; 162242566
• PubChem CID: 77052

CALCULATED PROPERTIES

• Acid pKa: 10.132979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1562266
• LogD (pH = 7.4): 4.15544
• Log P: 4.1562366
• Molar Refractivity: 67.7646 cm^3
• Polarizability: 26.119007 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Off-White Low Melting Solid
• Melting Point: 36 - 37°C; 36-37 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.5968(lit.)
• Hydrophobicity(logP): 4.012

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: HOC6H4COCH2CH2C6H5

DETAILS

Sigma Aldrich - 102288

Packaging
100 g in poly bottle

Toronto Research Chemicals - H949600

A metabolite of Propafenone (P757500).

REFERENCES

• Hege, H.G. et al.: Arzneim.-Forsch., 34, 972 (1984)