diphenylethane-1,2-dione

• ChemBase ID: 89838
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: O=C(c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
• InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylethane-1,2-dione
• IUPAC Traditional name: benzil
• Synonyms: Benzil; Dibenzoyl; 1,2-Diphenylethane-1,2-dione; Benzil; bibenzoyl; diphenylglyoxal; Diphenylethanedione; 联苯甲酰; 联苯酰; 苯偶酰

Database IDs

• CAS Number: 134-81-6
• EC Number: 205-157-0
• MDL Number: MFCD00003080
• Beilstein Number: 608047
• Merck Index: 141078
• PubChem SID: 162076693; 24891516; 24847462; 24891811
• PubChem CID: 8651
• CHEBI ID: 51507
• CHEMBL: 189886
• Chemspider ID: 8329
• Wikipedia Title: Benzil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2447264
• LogD (pH = 7.4): 3.2447264
• Log P: 3.2447264
• Molar Refractivity: 62.0728 cm^3
• Polarizability: 23.708138 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; soluble in ethanol
• Apperance: yellow crystals or powder
• Melting Point: 94-95 °C(lit.); 94-95°C; 94-96 °C; 94-96 °C, 262.14–262.63 °F, 401-402 K; 94-96°C
• Boiling Point: 346–348 °C, 654.8–658.4 °F, 619–621 K; 346-348°C
• Flash Point: 180 °C; 180°C; 356 °F
• Density: 1.23 g/cm^3, solid (1.255 g/cm^3, x-ray); 1.521
• Vapor Pressure: 1 mmHg ( 128.4 °C)

Safety Information

• Storage Warning: Irritant
• RTECS: DD1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: ≥96.0% (HPLC); 98%
• Grade: purum
• abs.: absorption/260 nm, ethanol ≥20,000 (mol. absorption)
• Linear Formula: C6H5COCOC6H5

DETAILS

MP Biomedicals - 05206097

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B5151

Packaging
100, 500 g in poly bottle
5 g in glass bottle