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

• ChemBase ID: 242269
• Molecular Formular: C7H5BrClI
• Molecular Mass: 331.37607
• Monoisotopic Mass: 329.83078784
• SMILES: c1(c(ccc(c1)I)CBr)Cl
• Canonical SMILES: BrCc1ccc(cc1Cl)I
• InChI: InChI=1S/C7H5BrClI/c8-4-5-1-2-6(10)3-7(5)9/h1-3H,4H2
• InChIKey: USXRFLQNCSQPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-chloro-4-iodobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-chloro-4-iodobenzene
• Synonyms: 1-(bromomethyl)-2-chloro-4-iodobenzene

Database IDs

• MDL Number: MFCD12024990
• PubChem SID: 164298179
• PubChem CID: 22058683

CALCULATED PROPERTIES

• 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: 22.256392 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.76

Product Information

• Purity: 95%