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

• ChemBase ID: 265982
• Molecular Formular: C7H5IN4
• Molecular Mass: 272.04587
• Monoisotopic Mass: 271.95589418
• SMILES: c1(nn[nH]n1)c1c(I)cccc1
• Canonical SMILES: Ic1ccccc1c1n[nH]nn1
• InChI: InChI=1S/C7H5IN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: BISBCDUUTDMGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07779116
• PubChem SID: 164321892
• PubChem CID: 11086884

CALCULATED PROPERTIES

• Acid pKa: 7.334385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8324773
• LogD (pH = 7.4): 2.5175128
• Log P: 2.8386116
• Molar Refractivity: 66.7827 cm^3
• Polarizability: 20.882591 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%