diphenylcycloprop-2-en-1-one

• ChemBase ID: 79609
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: O=C1C(=C1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1C(=C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
• InChIKey: HCIBTBXNLVOFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylcycloprop-2-en-1-one
• IUPAC Traditional name: DPC; diphenylcyclopropenone
• Synonyms: 2,3-Diphenylcycloprop-2-en-1-one; Diphenylcyclopropenone; DPC; DIPHENYLCYCLOPROPENONE; 2,3-Diphenyl-2-cyclopropen-1-one; 二苯基环丙烯酮; 1,2-二苯基环丙烯-3-酮

Database IDs

• CAS Number: 886-38-4
• EC Number: 212-948-4
• MDL Number: MFCD00001311
• Beilstein Number: 608049
• Merck Index: 143308
• PubChem SID: 24850631; 24866837; 162044372
• PubChem CID: 65057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8482325
• LogD (pH = 7.4): 3.8482325
• Log P: 3.8482325
• Molar Refractivity: 64.4186 cm^3
• Polarizability: 24.739304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C; 118-122 °C(lit.); 118-122°C; 119-121°C; 119-121°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-43; 43; R:36/37/38
• Safety Statements: 24-37; 36/37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317; H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99% (dry wt.), may cont up to 5% water
• Grade: purum
• Empirical Formula (Hill Notation): C15H10O

DETAILS

MP Biomedicals - 02159523

Purity: 98%

Sigma Aldrich - 177377

Packaging
1, 5 g in glass bottle

REFERENCES

• Undergoes [3 + 2] cycloadditions with phenylacetylenes and other alkynes, catalyzed by Tetracarbonyldi-?-chlorodirhodium(I), 10547, to give substituted cyclopentadienones: J. Am. Chem. Soc., 128, 14814 (2006).