1-bromo-3-iodo-5-nitrobenzene

• ChemBase ID: 88372
• Molecular Formular: C6H3BrINO2
• Molecular Mass: 327.90199
• Monoisotopic Mass: 326.83918834
• SMILES: [N+](=O)(c1cc(cc(c1)I)Br)[O-]
• Canonical SMILES: Brc1cc(I)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrINO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: KHHGBDKCMRQYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-iodo-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-iodo-5-nitrobenzene
• Synonyms: 3-Bromo-5-nitroiodobenzene; 3-Bromo-5-iodonitrobenzene; 1-Bromo-3-iodo-5-nitro-benzene

Database IDs

• CAS Number: 861601-15-2
• PubChem SID: 162075332
• PubChem CID: 45480387

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: 20.744099 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 98%