4-bromo-2,6-diiodoaniline

• ChemBase ID: 44027
• Molecular Formular: C6H4BrI2N
• Molecular Mass: 423.8156
• Monoisotopic Mass: 422.76165713
• SMILES: c1(c(cc(cc1I)Br)I)N
• Canonical SMILES: Brc1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C6H4BrI2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: YVLLFWZEWGZSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-diiodoaniline
• IUPAC Traditional name: 4-bromo-2,6-diiodoaniline
• Synonyms: 4-Bromo-2,6-diiodoaniline

Database IDs

• CAS Number: 89280-77-3
• MDL Number: MFCD12827790
• PubChem SID: 162048790
• PubChem CID: 21508197

CALCULATED PROPERTIES

• Acid pKa: 19.397575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7708423
• LogD (pH = 7.4): 3.7709599
• Log P: 3.7709615
• Molar Refractivity: 65.1062 cm^3
• Polarizability: 25.346323 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

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

Product Information

• Purity: >95%