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

• ChemBase ID: 69701
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(=O)(C)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C8H6BrFO/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: ASKFCSCYGAFWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)ethanone
• Synonyms: 1-(4-Bromo-2-fluorophenyl)ethan-1-one; 4'-Bromo-2'-fluoroacetophenone 98%; 4-bromo-2-fluoroacetophenone; 4'-Bromo-2'-fluoroacetophenone; 1-(4-Bromo-2-fluoro-phenyl)-ethanone; 1-(4-bromo-2-fluorophenyl)ethan-1-one; 1-(4-Bromo-2-fluorophenyl)ethanone

Database IDs

• CAS Number: 625446-22-2
• MDL Number: MFCD03411551
• PubChem SID: 162035426
• PubChem CID: 21938581

CALCULATED PROPERTIES

• Acid pKa: 15.246672
• 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: 16.7076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%