2-bromo-1-(4-chloro-2-fluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 40806
• Molecular Formular: C9H7BrClFO
• Molecular Mass: 265.5066832
• Monoisotopic Mass: 263.93528274
• SMILES: c1(c(cc(c(c1)C)Cl)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(C)c(cc1F)Cl
• InChI: InChI=1S/C9H7BrClFO/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
• InChIKey: UJBGPTKBKJYQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chloro-2-fluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chloro-2-fluoro-5-methylphenyl)ethanone; 2-bromo-1-(4-chloro-2-fluoro-5-methylphenyl)ethan-1-one
• Synonyms: 2-Bromo-1-(4-chloro-2-fluoro-5-methylphenyl)-1-ethanone; 2-Bromo-4'-chloro-2'-fluoro-5'-methylacetophenone; 4-Chloro-2-fluoro-5-methylphenacyl bromide

Database IDs

• CAS Number: 338982-26-6
• MDL Number: MFCD01935937
• PubChem SID: 162045569
• PubChem CID: 2773268

CALCULATED PROPERTIES

• Acid pKa: 14.683602
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5139005
• LogD (pH = 7.4): 3.5139003
• Log P: 3.5139005
• Molar Refractivity: 54.2599 cm^3
• Polarizability: 20.34707 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 81 °C; 78-81°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%