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

• ChemBase ID: 806403
• Molecular Formular: C7H5BrClI
• Molecular Mass: 331.37607
• Monoisotopic Mass: 329.83078784
• SMILES: c1(c(cc(cc1)I)CBr)Cl
• Canonical SMILES: BrCc1cc(I)ccc1Cl
• InChI: InChI=1S/C7H5BrClI/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2
• InChIKey: DFDCZEQSQMAKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-4-iodobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-4-iodobenzene
• Synonyms: 2-BROMOMETHYL-1-CHLORO-4-IODO-BENZENE

Database IDs

• CAS Number: 793695-85-9

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.278972
• LogD (pH = 7.4): 4.278972
• Log P: 4.278972
• Molar Refractivity: 57.0757 cm^3
• Polarizability: 22.254742 Å^3

PROPERTIES

Product Information

• Purity: 98%