1-(azidomethyl)-4-iodobenzene

• ChemBase ID: 245184
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: [N+](=[N-])=NCc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C7H6IN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
• InChIKey: WFOUPLLWWNGDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-iodobenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-iodobenzene
• Synonyms: 1-(azidomethyl)-4-iodobenzene

Database IDs

• MDL Number: MFCD21243210
• PubChem SID: 164301094
• PubChem CID: 65477030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8411393
• LogD (pH = 7.4): 2.8411393
• Log P: 2.955185
• Molar Refractivity: 52.5289 cm^3
• Polarizability: 19.655561 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.387

Product Information

• Purity: 95%