2-bromo-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 75351
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(c1c(cc(cc1)O)O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C8H7BrO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
• InChIKey: RAULLGKGLGXMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4-dihydroxyphenyl)ethanone
• Synonyms: 2-Bromo-2',4'-dihydroxyacetophenone; 2-Bromo-1-(2,4-dihydroxyphenyl)ethan-1-one; 4-(Bromoacetyl)resorcinol; 2,4-Dihydroxyphenacyl bromide; 2-BROMO-2',4'-DIHYDROXYACETOPHENONE; 2-Bromo-2′,4′-dihydroxyacetophenone; 2-溴-2′,4′-二羟基苯乙酮

Database IDs

• CAS Number: 2491-39-6
• MDL Number: MFCD03789098
• PubChem SID: 162040269; 24881522
• PubChem CID: 151017

CALCULATED PROPERTIES

• Acid pKa: 7.8301005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2945898
• LogD (pH = 7.4): 2.1600752
• Log P: 2.2966018
• Molar Refractivity: 48.1593 cm^3
• Polarizability: 18.168512 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.); 128-132°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrO3

DETAILS

Sigma Aldrich - 594598

Packaging
1 g in glass bottle