1-(2-bromoethyl)-1H-1,2,4-triazole hydrobromide

• ChemBase ID: 72268
• Molecular Formular: C4H7Br2N3
• Molecular Mass: 256.92648
• Monoisotopic Mass: 254.90067124
• SMILES: n1cnn(c1)CCBr.Br
• Canonical SMILES: BrCCn1cncn1.Br
• InChI: InChI=1S/C4H6BrN3.BrH/c5-1-2-8-4-6-3-7-8;/h3-4H,1-2H2;1H
• InChIKey: ODHCJYKSXJMKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1H-1,2,4-triazole hydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-1,2,4-triazole hydrobromide
• Synonyms: 1-(2-Bromoethyl)-1H-1,2,4-triazole hydrobromide

Database IDs

• MDL Number: MFCD16622075
• PubChem SID: 162037349
• PubChem CID: 47003271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56433
• LogD (pH = 7.4): 0.5645683
• Log P: 0.5645713
• Molar Refractivity: 46.4623 cm^3
• Polarizability: 12.805661 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.011

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%