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

• ChemBase ID: 75352
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O=C(c1c(cccc1)O)CBr
• Canonical SMILES: BrCC(=O)c1ccccc1O
• InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,10H,5H2
• InChIKey: SGPKEYSZPHMVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2491-36-3
• MDL Number: MFCD01727570
• PubChem SID: 162040270; 24881546
• PubChem CID: 200671

CALCULATED PROPERTIES

• Acid pKa: 9.092807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.600057
• LogD (pH = 7.4): 2.5915093
• Log P: 2.600167
• Molar Refractivity: 46.1784 cm^3
• Polarizability: 17.466158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Off-White Powder
• Melting Point: 40-42°C; 44-48 °C(lit.); 45.5-47.5°C; 45-47°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon
• RTECS: KM5556400
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3263; UN3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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

• Purity: 97%
• Linear Formula: BrCH2COC6H4OH

DETAILS

Sigma Aldrich - 594938

Packaging
1, 5 g in glass bottle

REFERENCES

• Kumar, S., et al.: J. Med. Chem., 51, 4968 (2008)
• Emami, S., et al.: Bioorg. Med. Chem. Lett., 18, 141 (2008)