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

• ChemBase ID: 68604
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)(C)c1c(c(ccc1)Br)F
• Canonical SMILES: CC(=O)c1cccc(c1F)Br
• InChI: InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• InChIKey: GSLFYQYBXIVNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-2-fluorophenyl)ethanone
• Synonyms: 1-(3-Bromo-2-fluorophenyl)ethanone; 3'-Bromo-2'-fluoroacetophenone; 1-(3-Bromo-2-fluorophenyl)ethan-1-one; 1-(3-Bromo-2-fluorophenyl)-1-oxoethane; 3'-Bromo-2'-fluoroacetophenone 97+%

Database IDs

• CAS Number: 161957-61-5
• MDL Number: MFCD09264507
• PubChem SID: 162034334
• PubChem CID: 14937359

CALCULATED PROPERTIES

• Acid pKa: 15.175436
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.442348
• Log P: 2.442348
• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.714167 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%