1-(azidomethyl)-4-ethoxybenzene

• ChemBase ID: 240943
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: [N+](=[N-])=NCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C9H11N3O/c1-2-13-9-5-3-8(4-6-9)7-11-12-10/h3-6H,2,7H2,1H3
• InChIKey: SZVDXYDRNCJVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14652594
• PubChem SID: 164296853
• PubChem CID: 61374023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1113315
• LogD (pH = 7.4): 2.1113315
• Log P: 2.225377
• Molar Refractivity: 50.3782 cm^3
• Polarizability: 18.783302 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.712

Product Information

• Purity: 95%