4-(bromomethyl)-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 268534
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1n(cc(n1)CBr)c1ccccc1
• Canonical SMILES: BrCc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H8BrN3/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6H2
• InChIKey: ZIGZFVQFYCRRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(bromomethyl)-1-phenyl-1,2,3-triazole
• Synonyms: 4-(bromomethyl)-1-phenyl-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD16622139
• PubChem SID: 164324444
• PubChem CID: 11953665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5323966
• LogD (pH = 7.4): 2.5323977
• Log P: 2.5323977
• Molar Refractivity: 55.1049 cm^3
• Polarizability: 21.034948 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%