2-bromo-1-(3-bromo-4-fluorophenyl)propan-1-one

• ChemBase ID: 99754
• Molecular Formular: C9H7Br2FO
• Molecular Mass: 309.9576832
• Monoisotopic Mass: 307.88476706
• SMILES: O=C(c1cc(c(cc1)F)Br)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)Br)F)Br
• InChI: InChI=1S/C9H7Br2FO/c1-5(10)9(13)6-2-3-8(12)7(11)4-6/h2-5H,1H3
• InChIKey: CXDBKBJBCQCMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-bromo-4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-bromo-4-fluorophenyl)propan-1-one
• Synonyms: 2-Bromo-1-(3-bromo-4-fluorophenyl)propan-1-one; 2,3’-Dibromo-4’-fluoropropiophenone

Database IDs

• PubChem SID: 162105307
• PubChem CID: 51342054

CALCULATED PROPERTIES

• Acid pKa: 15.868934
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7339513
• LogD (pH = 7.4): 3.733951
• Log P: 3.7339513
• Molar Refractivity: 56.5306 cm^3
• Polarizability: 21.543999 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Lachrymatory