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

• ChemBase ID: 257967
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(nc(cn1)CBr)c1ccccc1
• Canonical SMILES: BrCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H8BrN3/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H,6H2
• InChIKey: UTQJRGAXADNRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253419
• PubChem SID: 164313877
• PubChem CID: 708483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0279999
• LogD (pH = 7.4): 2.028
• Log P: 2.028
• Molar Refractivity: 65.9958 cm^3
• Polarizability: 21.022175 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%