4-bromo-5-phenyl-1H-1,2,3-triazole

• ChemBase ID: 142988
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1ccc(cc1)c1c(nn[nH]1)Br
• Canonical SMILES: Brc1nn[nH]c1c1ccccc1
• InChI: InChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
• InChIKey: JHODODBNOMARQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-bromo-5-phenyl-1H-1,2,3-triazole
• Synonyms: 4-Bromo-5-phenyl-1H-1,2,3-triazole; 4-溴-5-苯基-1H-1,2,3-三唑

Database IDs

• CAS Number: 21505-14-6
• MDL Number: MFCD12028718
• PubChem SID: 162237214
• PubChem CID: 51345776

CALCULATED PROPERTIES

• Acid pKa: 7.2380486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.430382
• LogD (pH = 7.4): 2.063693
• Log P: 2.438055
• Molar Refractivity: 51.5811 cm^3
• Polarizability: 20.006414 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC); 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C8H6BrN3

DETAILS

Sigma Aldrich - 712566

Packaging
500 mg in glass bottle