1-(4-bromophenyl)ethan-1-one

• ChemBase ID: 73568
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O=C(c1ccc(cc1)Br)C
• Canonical SMILES: CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: WYECURVXVYPVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)ethan-1-one
• IUPAC Traditional name: p-bromobenzoyl; P-bromoacetophenone
• Synonyms: 1-Acetyl-4-bromobenzene; 4′-Bromoacetophenone; 1-(4-bromophenyl)ethanone; 1-(4-Bromophenyl)ethanone; p-Bromoacetophenone; 1-(p-Bromophenyl)ethanone; 1-Bromo-4-acetylbenzene; 4-Acetyl-1-bromobenzene; 4-Acetylbromobenzene; 4-Acetylphenyl Bromide; 4-Bromobenzene Methyl Ketone; 4-Bromohypnone; 4-Bromophenyl Methyl Ketone; 4'-Bromoacetophenone; p-BROMACETOPHENONE; 4'-Bromoacetophenone; 1-乙酰基-4-溴苯; 4′-溴苯乙酮; 4'-溴苯乙酮

Database IDs

• CAS Number: 99-90-1
• EC Number: 202-799-3
• MDL Number: MFCD00000105
• Beilstein Number: 386015
• Merck Index: 141403
• PubChem SID: 162038487; 24891845; 24849904
• PubChem CID: 7466

CALCULATED PROPERTIES

• Acid pKa: 16.05933
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.299646
• LogD (pH = 7.4): 2.299646
• Log P: 2.299646
• Molar Refractivity: 44.0836 cm^3
• Polarizability: 16.860325 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 49-51 °C; 49-51 °C(lit.); 49-53°C; 49-53°C
• Boiling Point: 255 °C(lit.); 255-256°C; 255-256°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.647

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42/43; 36/37/38
• Safety Statements: 22-26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: BrC6H4COCH3

DETAILS

MP Biomedicals - 05205610

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B56404

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - B679060

Possess activity against positive phototaxis of Chlamydomonas cells.A fundamental starting material for organic synthesis.

REFERENCES

• Evans, S., et al.: Chem. Biol. Drug. Des., 75, 333 (2010)
• Rajabi, L., et al.: Lett Appl Microbiol., 40, 212 (2010)