1-(3,5-dibromo-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 75278
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: O=C(c1cc(c(c(c1)Br)O)Br)C
• Canonical SMILES: CC(=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
• InChIKey: ZNWPTJSBHHIXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dibromo-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dibromo-4-hydroxyphenyl)ethanone
• Synonyms: 3',5'-Dibromo-4'-hydroxyacetophenone; 3′,5′-Dibromo-4′-hydroxyacetophenone; 3′,5′-二溴-4′-羟基苯乙酮

Database IDs

• CAS Number: 2887-72-1
• EC Number: 220-750-4
• MDL Number: MFCD00075779
• PubChem SID: 24878593; 162040196
• PubChem CID: 76158

CALCULATED PROPERTIES

• Acid pKa: 5.100791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2292066
• LogD (pH = 7.4): 0.8993468
• Log P: 2.7648332
• Molar Refractivity: 53.6873 cm^3
• Polarizability: 20.663992 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 1759 8/PG 3

Product Information

• Purity: 96%
• Linear Formula: Br2C6H2(OH)COCH3

DETAILS

Sigma Aldrich - 542245

Packaging
5, 25 g in glass bottle