1-bromo-2-iodo-4-nitrobenzene

• ChemBase ID: 89317
• Molecular Formular: C6H3BrINO2
• Molecular Mass: 327.90199
• Monoisotopic Mass: 326.83918834
• SMILES: [N+](=O)(c1cc(c(cc1)Br)I)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)I)Br
• InChI: InChI=1S/C6H3BrINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: AWBNZHRQRUEANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-iodo-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-iodo-4-nitrobenzene
• Synonyms: 1-bromo-2-iodo-4-nitrobenzene; 1-Bromo-2-iodo-4-nitrobenzene; 4-Bromo-3-iodonitrobenzene

Database IDs

• CAS Number: 63037-63-8
• MDL Number: MFCD17012734
• PubChem SID: 162076198
• PubChem CID: 238692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.610927
• LogD (pH = 7.4): 3.610927
• Log P: 3.610927
• Molar Refractivity: 54.368 cm^3
• Polarizability: 20.74998 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99°C
• Partition Coefficient: 3.864

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%