1,2-diphenylethan-1-one

• ChemBase ID: 107040
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=C(Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: OTKCEEWUXHVZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-phenylacetophenone
• Synonyms: 1,2-Diphenylethanone; 1,2-Diphenylethan-1-one; 2-Phenylacetophenone; Desoxybenzoin; NSC 131456; NSC 249236; NSC 6097; Phenyl Benzyl Ketone; Phenylmethyl Phenyl Ketone; α-Phenylacetophenone; 2-Phenylacetophenone; Benzyl phenyl ketone; Deoxybenzoin; 2-Phenylacetophenone; Deoxybenzoin; BENZYL PHENYL KETONE; 1,2-diphenylethanone; 苄基苯基酮; 二苯乙酮; 苄基苯基酮; 二苯基乙酮; 二苯乙酮

Database IDs

• CAS Number: 451-40-1
• EC Number: 207-193-2
• MDL Number: MFCD00003081
• Beilstein Number: 1072876
• PubChem SID: 24893863; 162093437; 24858734
• PubChem CID: 9948

CALCULATED PROPERTIES

• Acid pKa: 15.946523
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3652332
• LogD (pH = 7.4): 3.3652332
• Log P: 3.3652332
• Molar Refractivity: 61.1827 cm^3
• Polarizability: 23.707296 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; methanol: soluble0.1 g/mL, clear
• Apperance: White Solid
• Melting Point: 52-56 °C; 53-57°C; 54-55 °C(lit.); 55 - 57°C; 55-58°C
• Boiling Point: 319-321°C; 320 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.2
• Hydrophobicity(logP): 3.349

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: AM9662500
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 95%; 97%
• Grade: purum
• Linear Formula: C6H5COCH2C6H5

DETAILS

MP Biomedicals - 05202318

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D4369

Packaging
25 g in poly bottle

Toronto Research Chemicals - P319250

A benzoin derivative used as a photoinitiator in vinyl polymerization.

REFERENCES

• Merlin, A. et al.: J. Chim. Phsy. Phys.-Chim. Biol., 78, 267 (1981)
• Taylor, L.J. et al.: J. Appl. Polym. Sci., 26, 2917 (1981)
• Reaction with acetonitrile and phosphorus oxychloride provides a simple direct route to the 3-arylisoquinoline system: Tetrahedron, 44, 6681 (1988):