4-bromo-1-iodo-2-nitrobenzene

• ChemBase ID: 257568
• Molecular Formular: C6H3BrINO2
• Molecular Mass: 327.90199
• Monoisotopic Mass: 326.83918834
• SMILES: [N+](=O)(c1cc(ccc1I)Br)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C6H3BrINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: XLUAZLDTZYHVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-iodo-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-iodo-2-nitrobenzene
• Synonyms: 4-bromo-1-iodo-2-nitrobenzene

Database IDs

• CAS Number: 112671-42-8
• MDL Number: MFCD11505492
• PubChem SID: 164313478
• PubChem CID: 13803666

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: 53.3638 cm^3
• Polarizability: 20.752687 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%; 95+%