1-bromo-4-chloro-2-iodo-5-methylbenzene

• ChemBase ID: 291511
• Molecular Formular: C7H5BrClI
• Molecular Mass: 331.37607
• Monoisotopic Mass: 329.83078784
• SMILES: Cc1c(Cl)cc(I)c(Br)c1
• Canonical SMILES: Clc1cc(I)c(cc1C)Br
• InChI: InChI=1S/C7H5BrClI/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
• InChIKey: GDJJZCBMGAOLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-iodo-5-methylbenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-iodo-5-methylbenzene
• Synonyms: 1-Bromo-4-chloro-2-iodo-5-methylbenzene

Database IDs

• CAS Number: 1255574-71-0
• MDL Number: MFCD17926499
• PubChem SID: 180677042
• PubChem CID: 53216883

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7884088
• LogD (pH = 7.4): 4.7884088
• Log P: 4.7884088
• Molar Refractivity: 56.8893 cm^3
• Polarizability: 22.279837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%