1-phenyl-5-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)disulfanyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 146741
• Molecular Formular: C14H10N8S2
• Molecular Mass: 354.4128
• Monoisotopic Mass: 354.04698436
• SMILES: c1ccc(cc1)n1c(nnn1)SSc1nnnn1c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1SSc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H10N8S2/c1-3-7-11(8-4-1)21-13(15-17-19-21)23-24-14-16-18-20-22(14)12-9-5-2-6-10-12/h1-10H
• InChIKey: CJXASCLMZSMFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)disulfanyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-phenyl-5-[(1-phenyl-1,2,3,4-tetrazol-5-yl)disulfanyl]-1,2,3,4-tetrazole
• Synonyms: 5,5′-Dithiobis(1-phenyl-1H-tetrazole); 5,5′-二硫双(1-苯基-1H-四唑)

Database IDs

• CAS Number: 5117-07-7
• EC Number: 225-852-2
• MDL Number: MFCD00134361
• PubChem SID: 24863121; 162240933
• PubChem CID: 78795

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0170937
• LogD (pH = 7.4): 4.0170937
• Log P: 4.0170937
• Molar Refractivity: 95.2766 cm^3
• Polarizability: 36.765335 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H10N8S2

DETAILS

Sigma Aldrich - 371645

Packaging
5 g in glass bottle