5-(4-iodophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 52467
• Molecular Formular: C7H5IN4
• Molecular Mass: 272.04587
• Monoisotopic Mass: 271.95589418
• SMILES: [nH]1nnnc1c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C7H5IN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: HAHMPMXOMXURJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-iodophenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4-Iodophenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD09025698
• PubChem SID: 162057230
• PubChem CID: 12288323

CALCULATED PROPERTIES

• Acid pKa: 4.2941794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0945625
• LogD (pH = 7.4): 0.58437014
• Log P: 2.1827505
• Molar Refractivity: 66.7827 cm^3
• Polarizability: 20.880203 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-271°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false