1-bromo-5-chloro-3-fluoro-2-iodobenzene

• ChemBase ID: 18434
• Molecular Formular: C6H2BrClFI
• Molecular Mass: 335.3399532
• Monoisotopic Mass: 333.80571596
• SMILES: c1(c(c(cc(c1)Cl)F)I)Br
• Canonical SMILES: Clc1cc(F)c(c(c1)Br)I
• InChI: InChI=1S/C6H2BrClFI/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
• InChIKey: IKJUIUCZEXVZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-chloro-3-fluoro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-5-chloro-3-fluoro-2-iodobenzene
• Synonyms: 1-Bromo-5-chloro-3-fluoro-2-iodobenzene

Database IDs

• CAS Number: 201849-16-3
• MDL Number: MFCD00142591
• PubChem SID: 160981741
• PubChem CID: 44557939

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4176893
• LogD (pH = 7.4): 4.4176893
• Log P: 4.4176893
• Molar Refractivity: 52.0645 cm^3
• Polarizability: 20.548468 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%