4-(bromomethyl)-1-fluoro-2-iodobenzene

• ChemBase ID: 806471
• Molecular Formular: C7H5BrFI
• Molecular Mass: 314.9214732
• Monoisotopic Mass: 313.86033838
• SMILES: c1(c(cc(cc1)CBr)I)F
• Canonical SMILES: BrCc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H5BrFI/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: XFHUCASFWPULRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-fluoro-2-iodobenzene
• IUPAC Traditional name: 4-(bromomethyl)-1-fluoro-2-iodobenzene
• Synonyms: 4-(BROMOMETHYL)-1-FLUORO-2-IODOBENZENE

Database IDs

• CAS Number: 260050-97-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8176296
• LogD (pH = 7.4): 3.8176296
• Log P: 3.8176296
• Molar Refractivity: 52.4873 cm^3
• Polarizability: 20.189188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%