1-azido-4-iodobenzene

• ChemBase ID: 268882
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: [N+](=[N-])=Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C6H4IN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
• InChIKey: FJOKWWVZXVTOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-iodobenzene
• IUPAC Traditional name: 1-azido-4-iodobenzene
• Synonyms: 1-azido-4-iodobenzene

Database IDs

• MDL Number: MFCD11104723
• PubChem SID: 164324792
• PubChem CID: 3016836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2085142
• LogD (pH = 7.4): 3.2085142
• Log P: 3.3225598
• Molar Refractivity: 49.7081 cm^3
• Polarizability: 17.842802 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 3.932

Product Information

• Purity: 95%