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

• ChemBase ID: 272109
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1n[nH]c(n1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnn[nH]1
• InChI: InChI=1S/C9H10N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-5H,6-7H2,(H,10,11,12,13)
• InChIKey: AFVBZUWBUBBTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156015
• PubChem SID: 164328019
• PubChem CID: 223452

CALCULATED PROPERTIES

• Acid pKa: 5.082158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.099569
• LogD (pH = 7.4): 0.09518242
• Log P: 1.6310089
• Molar Refractivity: 52.0822 cm^3
• Polarizability: 18.513361 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%