(2-azidoethyl)benzene

• ChemBase ID: 284854
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: [N+](=[N-])=NCCc1ccccc1
• Canonical SMILES: [N-]=[N+]=NCCc1ccccc1
• InChI: InChI=1S/C8H9N3/c9-11-10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: DFSGPCZWEQJJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-azidoethyl)benzene
• IUPAC Traditional name: (2-azidoethyl)benzene
• Synonyms: (2-azidoethyl)benzene

Database IDs

• MDL Number: MFCD00869578
• PubChem SID: 180670385
• PubChem CID: 145976

CALCULATED PROPERTIES

• Acid pKa: 19.652689
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.200856
• LogD (pH = 7.4): 2.200856
• Log P: 2.3149016
• Molar Refractivity: 43.9214 cm^3
• Polarizability: 16.186798 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.593

Product Information

• Purity: 95%