2-bromo-1-(2-chloro-6-fluorophenyl)ethan-1-one

• ChemBase ID: 93753
• Molecular Formular: C8H5BrClFO
• Molecular Mass: 251.4801032
• Monoisotopic Mass: 249.91963268
• SMILES: O=C(c1c(cccc1Cl)F)CBr
• Canonical SMILES: BrCC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C8H5BrClFO/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2
• InChIKey: UQVVURJTXQEOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-chloro-6-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-chloro-6-fluorophenyl)ethanone
• Synonyms: 2-Bromo-2'-chloro-6'-fluoroacetophenone; 2-Bromo-1-(2-chloro-6-fluorophenyl)ethan-1-one; 2-Chloro-6-fluorophenacyl bromide 98%

Database IDs

• CAS Number: 157359-99-4
• MDL Number: MFCD07368692
• PubChem SID: 162080419
• PubChem CID: 2783188

CALCULATED PROPERTIES

• Acid pKa: 14.210936
• 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: 18.637983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74°C/0.06mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon