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

• ChemBase ID: 88425
• Molecular Formular: C14H8Br2O2
• Molecular Mass: 368.02012
• Monoisotopic Mass: 365.8891035
• SMILES: O=C(c1ccc(cc1)Br)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)Br)c1ccc(cc1)Br
• InChI: InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-bromophenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(4-bromophenyl)ethane-1,2-dione
• Synonyms: 4,4′-Dibromobenzil; 1,2-Bis(4-bromophenyl)ethane-1,2-dione; 4,4'-Dibromobenzil; 4,4'-Dibromodibenzoyl; 4,4'-Dibromobenzil; 4,4′-二溴联苯酰; 4,4'-二溴苯偶酰

Database IDs

• CAS Number: 35578-47-3
• EC Number: 252-628-1
• MDL Number: MFCD00000104
• PubChem SID: 24859711; 162075383
• PubChem CID: 96430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.782232
• LogD (pH = 7.4): 4.782232
• Log P: 4.782232
• Molar Refractivity: 77.3184 cm^3
• Polarizability: 29.401342 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226 °C(lit.); 224-226°C; 224-226°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: 90%; 97%
• Grade: technical grade
• Linear Formula: BrC6H4COCOC6H4Br

DETAILS

Sigma Aldrich - 328057

Packaging
10 g in glass bottle