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

• ChemBase ID: 94043
• Molecular Formular: C8H5BrClFO
• Molecular Mass: 251.4801032
• Monoisotopic Mass: 249.91963268
• SMILES: BrCC(=O)c1c(cc(cc1)F)Cl
• Canonical SMILES: BrCC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C8H5BrClFO/c9-4-8(12)6-2-1-5(11)3-7(6)10/h1-3H,4H2
• InChIKey: GPPRXWUEJFPEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-chloro-4-fluorophenyl)ethanone
• Synonyms: 2-Bromo-1-(2-chloro-4-fluorophenyl)ethan-1-one; 2-Bromo-2'-chloro-4'-fluoroacetophenone; 2-Chloro-4-fluorophenacyl bromide

Database IDs

• CAS Number: 61397-54-4
• MDL Number: MFCD08059508
• PubChem SID: 162080698
• PubChem CID: 12593335

CALCULATED PROPERTIES

• Acid pKa: 15.0680485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.000479
• LogD (pH = 7.4): 3.000479
• Log P: 3.000479
• Molar Refractivity: 49.2187 cm^3
• Polarizability: 18.636932 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory