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

• ChemBase ID: 50686
• Molecular Formular: C7H5Br2I
• Molecular Mass: 375.82707
• Monoisotopic Mass: 373.78027216
• SMILES: c1(c(ccc(c1)Br)I)CBr
• Canonical SMILES: BrCc1cc(Br)ccc1I
• InChI: InChI=1S/C7H5Br2I/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: AHETZDTVQBIWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(bromomethyl)-1-iodobenzene
• IUPAC Traditional name: 4-bromo-2-(bromomethyl)-1-iodobenzene
• Synonyms: 4-Bromo-2-(bromomethyl)-1-iodobenzene; 4-Bromo-2-(bromomethyl)-1-iodobenzene; 5-Bromo-2-iodobenzyl bromide 95+%

Database IDs

• CAS Number: 495414-06-7
• MDL Number: MFCD12025360
• PubChem SID: 162055449
• PubChem CID: 11003312

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4436803
• LogD (pH = 7.4): 4.4436803
• Log P: 4.4436803
• Molar Refractivity: 59.8937 cm^3
• Polarizability: 23.43011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%