(3-azidopropyl)triphenylphosphanium bromide

• ChemBase ID: 161074
• Molecular Formular: C21H21BrN3P
• Molecular Mass: 426.289301
• Monoisotopic Mass: 425.06564632
• SMILES: [P+](CCCN=[N+]=[N-])(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: [N-]=[N+]=NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C21H21N3P.BrH/c22-24-23-17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
• InChIKey: XOSIAOCZDOUXLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-azidopropyl)triphenylphosphanium bromide
• IUPAC Traditional name: (3-azidopropyl)triphenylphosphanium bromide
• Synonyms: (3-Azidopropyl)triphenyl-phosphonium Bromide; (3-Azidopropyl)triphenylphosphonium Bromide

Database IDs

• CAS Number: 127611-39-6
• PubChem SID: 162255209
• PubChem CID: 53362697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7039475
• LogD (pH = 7.4): 4.7039475
• Log P: 4.817993
• Molar Refractivity: 104.6714 cm^3
• Polarizability: 40.286015 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 167-169°C (dec.)

Safety Information

• Storage Condition: Refrigerator