1-(azidomethyl)-4-tert-butylbenzene

• ChemBase ID: 89416
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: N(=[N+]=[N-])Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN=[N+]=[N-])(C)C
• InChI: InChI=1S/C11H15N3/c1-11(2,3)10-6-4-9(5-7-10)8-13-14-12/h4-7H,8H2,1-3H3
• InChIKey: YVPUHRTVWANKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-tert-butylbenzene
• Synonyms: 4-(tert-Butyl)benzyl azide 97%

Database IDs

• MDL Number: MFCD01320906
• PubChem SID: 162076296
• PubChem CID: 2735656

CALCULATED PROPERTIES

• Acid pKa: 4.672366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4738162
• LogD (pH = 7.4): 3.4574947
• Log P: 3.5712967
• Molar Refractivity: 57.8323 cm^3
• Polarizability: 21.710722 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C

Safety Information

• Storage Warning: Irritant