2,2-dibromo-1-(4-bromophenyl)ethan-1-one

• ChemBase ID: 111435
• Molecular Formular: C8H5Br3O
• Molecular Mass: 356.8367
• Monoisotopic Mass: 353.78905078
• SMILES: BrC(Br)C(=O)c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)C(Br)Br
• InChI: InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
• InChIKey: KFTUNOVZJWIKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-(4-bromophenyl)ethan-1-one
• IUPAC Traditional name: acetophenone, 2,2,4'-tribromo-
• Synonyms: 2,2,4'-Tribromoacetophenone; 2,2,4′-Tribromoacetophenone; 2,2-Dibromo-1-(4-bromophenyl)ethanone; α,α,p-Tribromoacetophenone; p,α,α-TRIBROMOACETOPHENONE; 2,2,4'-三溴苯乙酮; 2,2,4′-三溴苯乙酮; 2,2-二溴-1-(4-溴苯基)乙酮; α,α,p-三溴苯乙酮

Database IDs

• CAS Number: 13195-79-4
• EC Number: 236-161-0
• MDL Number: MFCD00017858
• PubChem SID: 162103082; 24879492
• PubChem CID: 25776

CALCULATED PROPERTIES

• Acid pKa: 14.765691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1001256
• LogD (pH = 7.4): 3.1001256
• Log P: 3.1001256
• Molar Refractivity: 59.6926 cm^3
• Polarizability: 22.956175 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94 °C(lit.); 91-94°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AN0526000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: Br2CHCOC6H4Br

DETAILS

MP Biomedicals - 05219158

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 555770

Packaging
5, 25 g in glass bottle