5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 40134
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1nc(n[nH]1)/C=C/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1n[nH]nn1
• InChI: InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+
• InChIKey: UHYGCMNTYAEAHI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole; 5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(E)-2-phenylethenyl]-2H-1,2,3,4-tetrazole; 5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-Styryl-2H-1,2,3,4-tetraazole; 5-(2-phenylethenyl)-1H-1,2,3,4-tetrazole; 5-(beta-Styryl)-2H-1,2,3,4-tetrazole; 5-(beta-苯乙烯基)-2H-1,2,3,4-四唑

Database IDs

• CAS Number: 220429-71-0
• MDL Number: MFCD00276928
• PubChem SID: 162044897
• PubChem CID: 5795731

CALCULATED PROPERTIES

• Acid pKa: 7.348986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7055218
• LogD (pH = 7.4): 2.3976912
• Log P: 2.7114549
• Molar Refractivity: 53.0497 cm^3
• Polarizability: 18.562477 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C
• Hydrophobicity(logP): 1.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%