1-bromo-2-fluoro-4-iodo-5-nitrobenzene

• ChemBase ID: 291513
• Molecular Formular: C6H2BrFINO2
• Molecular Mass: 345.8924532
• Monoisotopic Mass: 344.82976653
• SMILES: O=[N+](c1c(I)cc(F)c(Br)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1I)F
• InChI: InChI=1S/C6H2BrFINO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
• InChIKey: BNZPOZOFBGRDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-iodo-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-iodo-5-nitrobenzene
• Synonyms: 1-Bromo-2-fluoro-4-iodo-5-nitrobenzene

Database IDs

• CAS Number: 1226808-77-0
• MDL Number: MFCD16295088
• PubChem SID: 180677044
• PubChem CID: 53216851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.753629
• LogD (pH = 7.4): 3.753629
• Log P: 3.753629
• Molar Refractivity: 53.5802 cm^3
• Polarizability: 20.732447 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%