1-[(2-iodophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 78574
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: n1cncn1Cc1ccccc1I
• Canonical SMILES: Ic1ccccc1Cn1cncn1
• InChI: InChI=1S/C9H8IN3/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
• InChIKey: NDJIYFFWZVACMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-iodophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2-iodophenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(2-iodobenzyl)-1H-1,2,4-triazole; 1-(2-Iodobenzyl)-1H-1,2,4-triazole 97+%

Database IDs

• CAS Number: 876316-31-3
• MDL Number: MFCD08741431
• PubChem SID: 162043337
• PubChem CID: 18525817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3677814
• LogD (pH = 7.4): 2.368001
• Log P: 2.3680038
• Molar Refractivity: 72.1106 cm^3
• Polarizability: 22.777603 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69.5°C

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 97%