2-bromo-1-(4-chlorophenyl)ethan-1-one

• ChemBase ID: 53485
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: C(=O)(c1ccc(cc1)Cl)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: FLAYZKKEOIAALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chlorophenyl)ethanone
• Synonyms: 2-Bromo-4'-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethanone; 4'-Chloro-2-bromoacetophenone; p-(Bromoacetyl)chlorobenzene; NSC 8452; 4-Chlorophenylacylbromide; ω-Bromo-4-chloroacetophenone; 4-Chlorophenacyl bromide; 2-Bromo-4′-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethanone; 2-bromo-1-(4-chlorophenyl)ethan-1-one; alpha-Bromo-4-chloroacetophenone; 2-Bromo-4'-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethan-1-one; 2-Bromo-4'-chloroacetophenone; 4-Chlorophenacyl bromide 98%; α-BROMO-p-CHLOROACETOPHENONE; ω-溴-4-氯苯乙酮; 4-氯苯酰甲基溴; 2-溴-4′-氯苯乙酮; 2-溴-4'-氯苯乙酮

Database IDs

• CAS Number: 536-38-9; 825-40-1
• EC Number: 208-631-5
• MDL Number: MFCD00000625
• Beilstein Number: 607603
• Merck Index: 142153
• PubChem SID: 24846535; 162058248; 24850156
• PubChem CID: 68303

CALCULATED PROPERTIES

• Acid pKa: 15.460036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.857777
• LogD (pH = 7.4): 2.857777
• Log P: 2.857777
• Molar Refractivity: 49.0023 cm^3
• Polarizability: 18.749388 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Crystalline Powder
• Melting Point: 93-96 °C; 93-96 °C(lit.); 94-98°C; 96-97°C; 96-97°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold; IRRITANT
• RTECS: AM5978800
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• 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 3261 8/PG 2

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: ClC6H4COCH2Br

DETAILS

MP Biomedicals - 05215329

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101273

Packaging
25, 100 g in glass bottle

REFERENCES

• Liedtke, A., et al.: J. Med. Chem., 52, 4968 (2009)