3-bromo-4-fluorobenzoyl bromide

• ChemBase ID: 179950
• Molecular Formular: C7H3Br2FO
• Molecular Mass: 281.9045232
• Monoisotopic Mass: 279.85346694
• SMILES: C(=O)(c1cc(c(cc1)F)Br)Br
• Canonical SMILES: BrC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H3Br2FO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H
• InChIKey: MADVJOUJBMNYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzoyl bromide
• IUPAC Traditional name: 3-bromo-4-fluorobenzoyl bromide
• Synonyms: 3-Bromo-4-fluorobenzoyl bromide

Database IDs

• CAS Number: 78239-66-4
• PubChem SID: 164235860
• PubChem CID: 3018761

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2256658
• Log P: 3.2256658
• Molar Refractivity: 47.6108 cm^3
• Polarizability: 18.054483 Å^3
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 3.2256658