1-bromo-4-chloro-2-iodobenzene

• ChemBase ID: 180071
• Molecular Formular: C6H3BrClI
• Molecular Mass: 317.34949
• Monoisotopic Mass: 315.81513778
• SMILES: c1(c(cc(cc1)Cl)I)Br
• Canonical SMILES: Clc1ccc(c(c1)I)Br
• InChI: InChI=1S/C6H3BrClI/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: ROJJKFAXAOCLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-iodobenzene
• Synonyms: 1-Bromo-4-chloro-2-iodobenzene

Database IDs

• CAS Number: 148836-41-3
• MDL Number: MFCD00672943
• PubChem SID: 164235981
• PubChem CID: 51000072

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2749877
• LogD (pH = 7.4): 4.2749877
• Log P: 4.2749877
• Molar Refractivity: 51.8481 cm^3
• Polarizability: 20.577608 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%