1,3-diphenylpropane-1,3-dione

• ChemBase ID: 78370
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O=C(c1ccccc1)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylpropane-1,3-dione
• IUPAC Traditional name: dibenzoylmethane
• Synonyms: 1,3-Diphenylpropane-1,3-dione; Dibenzoylmethane; 1,3-Diphenyl-1,3-propanedione; Dibenzoylmethane; 1,3-Diphenyl-1,3-propanedione; Dibenzoylmethane; 1,3-Diphenylpropane-1,3-dione; Dppd-H; 二苯甲酰基甲烷; 1,3-二苯基-1,3-丙二酮; 1,3-二苯基-1,3-丙二酮; 二苯甲酰基甲烷

Database IDs

• CAS Number: 120-46-7
• EC Number: 204-398-9
• MDL Number: MFCD00003085
• Beilstein Number: 514910
• Merck Index: 143009
• PubChem SID: 24893746; 162043139
• PubChem CID: 8433

CALCULATED PROPERTIES

• Acid pKa: 9.988752
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1773467
• LogD (pH = 7.4): 3.1762435
• Log P: 3.1773608
• Molar Refractivity: 66.622 cm^3
• Polarizability: 25.561909 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C; 76-80°C; 76-80°C; 77-79 °C(lit.)
• Boiling Point: 219-221 °C/18 mmHg(lit.); 219-221°C/18mm; 219-221°C/18mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: TZ1930000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: (C6H5CO)2CH2; C6H5COCH2COC6H5

DETAILS

MP Biomedicals - 05201718

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150850

Reagent for uranium determination.

Sigma Aldrich - D33454

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 33570

Other Notes
Reagent for the extraction of various metals; reagent for the determination of uranium(VI)1

REFERENCES

• Chelating ligand, e.g. for metal extraction. Reagent for uranium: Anal. Chim. Acta, 108, 437 (1979).