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

• ChemBase ID: 70539
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(CBr)c1cc(ccc1)OC
• Canonical SMILES: BrCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: IOOHBIFQNQQUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-methoxyphenyl)ethanone
• Synonyms: 3′-Methoxyphenacyl bromide; 2-Bromo-3′-methoxyacetophenone; 2-Bromo-1-(3-methoxyphenyl)ethanone; alpha-Bromo-3-methoxyacetophenone; 2-Bromo-3'-methoxyacetophenone; 3'-Methoxyphenacyl Bromide; 2-Bromo-1-(3-methoxyphenyl)ethanone; 3-Methoxyphenacyl Bromide; NSC 405833; 2-Bromo-3'-methoxyacetophenone; 2-Bromo-3'-methoxyacetophenone; 2-Bromo-1-(3-methoxyphenyl)ethan-1-one; 3-(Bromoacetyl)anisole; 3-Methoxyphenacyl bromide; 3′-甲氧基苯乙酰溴; 2-溴-3′-甲氧基苯乙酮; 2-溴-3'-甲氧基苯乙酮

Database IDs

• CAS Number: 5000-65-7
• EC Number: 225-666-1
• MDL Number: MFCD00000199
• Beilstein Number: 510128
• PubChem SID: 24847234; 162036254
• PubChem CID: 101294

CALCULATED PROPERTIES

• Acid pKa: 15.357832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0960612
• LogD (pH = 7.4): 2.0960612
• Log P: 2.0960612
• Molar Refractivity: 50.6607 cm^3
• Polarizability: 19.335155 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Green Solid
• Melting Point: 60-62 °C(lit.); 60-62°C; 60-64°C; 63-65°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive/Irritant/Light Sensitive/Lachrymatory/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3OC6H4COCH2Br

DETAILS

Sigma Aldrich - 115673

Packaging
1, 10, 25 g in glass bottle

Toronto Research Chemicals - B684800

Derivatizing reagent.

REFERENCES

• Webster, S., et al.: Bioorg. Med. Chem. Lett., 20, 3265 (2010)
• Chezal, J., et al.: Eur. J. Med. Chem., 45, 2044 (2010)