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

• ChemBase ID: 75909
• Molecular Formular: C8H5BrCl2O
• Molecular Mass: 267.9347
• Monoisotopic Mass: 265.89008214
• SMILES: O=C(c1c(cc(cc1)Cl)Cl)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: DASJDMQCPIDJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4-dichlorophenyl)ethanone
• Synonyms: 2-Bromo-2',4'-dichloroacetophenone; α-Bromo-2,4-dichloroacetophenone; ω-Bromo-2,4-dichloroacetophenone; 2-Bromo-2',4'-dichloroacetophenone; 2,4-Dichlorophenacyl bromide; 2,4-Dichlorophenyl Bromomethyl Ketone; 2-Bromo-1-(2,4-dichlorophenyl)ethanone; 2',4'-Dichloro-2-bromoacetophenone; 2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one; 2-Bromo-2',4'-dichloroacetophenone; 2,4-Dichlorophenacyl bromide 97%; 2-Bromo-2′,4′-dichloroacetophenone; 2-BROMO-2',4'-DICHLOROACETOPHENONE; 2-溴-2′,4′-二氯苯乙酮

Database IDs

• CAS Number: 170894-53-8; 2631-72-3
• EC Number: 220-116-7
• MDL Number: MFCD00053005
• PubChem SID: 24881564; 162040827
• PubChem CID: 75828

CALCULATED PROPERTIES

• Acid pKa: 14.972369
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4618218
• LogD (pH = 7.4): 3.4618218
• Log P: 3.4618218
• Molar Refractivity: 53.8071 cm^3
• Polarizability: 20.752779 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Oil
• Melting Point: 25-29 °C(lit.); 25-29°C; 25-29°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Cl2C6H3COCH2Br

DETAILS

Sigma Aldrich - 595268

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B683405

2-Bromo-2',4'-dichloroacetophenone is a metabolite of the insecticide Bromfenvinphos. It is also a useful intermediate in the preparation of substituted acetophenone derivatives.

REFERENCES

• Gwiazda, M. et al.: Organika, 85 (1976)
• Szatkowska, B. et al.: Food Chem. Toxicol., 49, 502 (1976)