1-(azidomethyl)-4-bromobenzene

• ChemBase ID: 144422
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c1cc(ccc1CN=[N+]=[N-])Br
• Canonical SMILES: Brc1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C7H6BrN3/c8-7-3-1-6(2-4-7)5-10-11-9/h1-4H,5H2
• InChIKey: MOKKTDQWMSOCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-bromobenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-bromobenzene
• Synonyms: p-Bromobenzyl azide solution; 1-(Azidomethyl)-4-bromobenzene solution

Database IDs

• CAS Number: 107047-10-9
• MDL Number: MFCD11637147
• Beilstein Number: 4904917
• PubChem SID: 162238637
• PubChem CID: 10987565

CALCULATED PROPERTIES

• Molar Refractivity: 46.7892 cm^3
• Polarizability: 17.292475 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6809475
• LogD (pH = 7.4): 2.6809475
• Log P: 2.7949932

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Concentration: ~0.5 M in dichloromethane
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H6BrN3