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

• ChemBase ID: 250305
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(nn[nH]n1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C9H10N4/c1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h3-6H,2H2,1H3,(H,10,11,12,13)
• InChIKey: GPUFQRODCMRUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03114552
• PubChem SID: 164306215
• PubChem CID: 647221

CALCULATED PROPERTIES

• Acid pKa: 7.5018907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8684812
• LogD (pH = 7.4): 2.629149
• Log P: 2.8726623
• Molar Refractivity: 63.0624 cm^3
• Polarizability: 19.260305 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%