5-benzyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 297546
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1ccc(cc1)Cc1[nH]nnn1
• Canonical SMILES: c1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H8N4/c1-2-4-7(5-3-1)6-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
• InChIKey: HHDRWGJJZGJSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-benzyl-1H-1,2,3,4-tetrazole
• Synonyms: 5-Benzyl-1H-tetrazole; 5-苄基-1H-四唑

Database IDs

• CAS Number: 18489-25-3
• MDL Number: MFCD00068730
• PubChem SID: 180683077
• PubChem CID: 223451

CALCULATED PROPERTIES

• Acid pKa: 4.8671007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50598484
• LogD (pH = 7.4): -0.37739286
• Log P: 1.1864402
• Molar Refractivity: 47.4812 cm^3
• Polarizability: 16.74829 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%