bis(4-fluorophenyl)ethane-1,2-dione

• ChemBase ID: 94896
• Molecular Formular: C14H8F2O2
• Molecular Mass: 246.2089264
• Monoisotopic Mass: 246.04923594
• SMILES: O=C(c1ccc(cc1)F)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-fluorophenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(4-fluorophenyl)ethane-1,2-dione
• Synonyms: 4,4'-Difluorobenzil 97%; 4,4′-Difluorobenzil; 4,4'-Difluorodibenzoyl; 4,4'-Difluorobenzil; 4,4'-二氟苯偶酰

Database IDs

• CAS Number: 579-39-5
• MDL Number: MFCD00134541
• Beilstein Number: 1971736
• PubChem SID: 24863805; 162081550
• PubChem CID: 123072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5301304
• LogD (pH = 7.4): 3.5301304
• Log P: 3.5301304
• Molar Refractivity: 62.5056 cm^3
• Polarizability: 23.084173 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C(lit.); 120-122°C; 120-122°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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: 98%; 99%
• Linear Formula: FC6H4COCOC6H4F

DETAILS

Sigma Aldrich - 381322

Packaging
5 g in glass bottle