2-bromo-1-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 75365
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O=C(c1cccc(c1)O)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)O
• InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2
• InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-3'-hydroxyacetophenone; 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one; 3-(Bromoacetyl)phenol; 3-Hydroxyphenacyl bromide 96%; 2-Bromo-1-(3-hydroxyphenyl)ethanone; 3-Hydroxyphenacyl bromide; m-Bromoacetylphenol; 2-Bromo-3'-hydroxyacetophenone; 2-Bromo-3′-hydroxyacetophenone; 2-溴-3′-羟基苯乙酮

Database IDs

• CAS Number: 2491-37-4
• MDL Number: MFCD05664326
• PubChem SID: 162040283; 24881530
• PubChem CID: 6917206

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9499917
• LogD (pH = 7.4): 1.9364581
• Log P: 1.9501671
• Molar Refractivity: 46.1784 cm^3
• Polarizability: 17.464453 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.891029
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 69-72°C; 70-74 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• 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 3263 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C8H7BrO2

DETAILS

Sigma Aldrich - 594709

Packaging
1, 5 g in glass bottle
Application
Reactant involved in the synthesis of:
• Pyrrole-3-carboxylic acids1
• N-aryl-N-thiazolyl compounds via the Hantzsch reaction2
• Disubstituted oxadiazolylindole derivatives with antiinflammatory, analgesic and nitric oxide releasing activity3
• Anilino-aryl-thiazoles with inhibitory activity toward valosin-containing proteins4
• Tyrosine kinase erythropoietin inhibitors5
• E. coli methionine aminopeptidase inhibitors6