2-bromo-1-(4-bromophenyl)propan-1-one

• ChemBase ID: 92261
• Molecular Formular: C9H8Br2O
• Molecular Mass: 291.96722
• Monoisotopic Mass: 289.89418888
• SMILES: Brc1ccc(cc1)C(=O)C(Br)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)C(Br)C
• InChI: InChI=1S/C9H8Br2O/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
• InChIKey: GKALOSTUZMFUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-bromophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-bromophenyl)propan-1-one
• Synonyms: 2,4′-Dibromopropiophenone; 2,4'-Dibromopropiophenone; 2,4′-二溴苯丙酮

Database IDs

• CAS Number: 38786-67-3
• MDL Number: MFCD00209571
• PubChem SID: 24863963; 162078959
• PubChem CID: 603907

CALCULATED PROPERTIES

• Acid pKa: 15.886428
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5912492
• LogD (pH = 7.4): 3.5912492
• Log P: 3.5912492
• Molar Refractivity: 56.3142 cm^3
• Polarizability: 21.627903 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.); 85-88°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: 98%
• Linear Formula: BrC6H4COCH(Br)CH3

DETAILS

Sigma Aldrich - 383414

Packaging
5, 25 g in glass bottle