5-(4-tert-butylphenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 86483
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1nc(n[nH]1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]nn1)(C)C
• InChI: InChI=1S/C11H14N4/c1-11(2,3)9-6-4-8(5-7-9)10-12-14-15-13-10/h4-7H,1-3H3,(H,12,13,14,15)
• InChIKey: QHSLNQKCYGFLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-[4-(tert-Butyl)phenyl]-2H-1,2,3,4-tetraazole

Database IDs

• CAS Number: 126393-38-2
• MDL Number: MFCD00673172
• PubChem SID: 162073599
• PubChem CID: 2799035

CALCULATED PROPERTIES

• Acid pKa: 7.496512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5375435
• LogD (pH = 7.4): 3.2959974
• Log P: 3.5417767
• Molar Refractivity: 72.0861 cm^3
• Polarizability: 22.945791 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 97%