2-bromo-1-(5-bromo-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 141024
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1cc(c(cc1Br)C(=O)CBr)O
• Canonical SMILES: BrCC(=O)c1cc(Br)ccc1O
• InChI: InChI=1S/C8H6Br2O2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• InChIKey: FZIUHYVCSFQKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromo-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromo-2-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-1-(5-bromo-2-hydroxyphenyl)ethanone; 5-Bromo-2-hydroxyphenacyl bromide; 2,5′-Dibromo-2′-hydroxyacetophenone; 2-溴-1-(5-溴-2-羟基苯基)乙酮; 5-溴-2-羟基苯甲酰甲基溴; 2,5′-二溴-2′-羟基苯乙酮

Database IDs

• CAS Number: 67029-74-7
• MDL Number: MFCD01067749
• PubChem SID: 162235260
• PubChem CID: 2756848

CALCULATED PROPERTIES

• Acid pKa: 9.653267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3688893
• LogD (pH = 7.4): 3.3665206
• Log P: 3.3689196
• Molar Refractivity: 53.8012 cm^3
• Polarizability: 20.571579 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6Br2O2

DETAILS

Sigma Aldrich - 663670

Packaging
1, 5 g in glass bottle