1-phenyl-5-(sodiosulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 150192
• Molecular Formular: C7H5N4NaS
• Molecular Mass: 200.19617
• Monoisotopic Mass: 200.01326146
• SMILES: c1ccc(cc1)n1c(nnn1)S[Na]
• Canonical SMILES: [Na]Sc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H6N4S.Na/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;/h1-5H,(H,8,10,12);/q;+1/p-1
• InChIKey: RSZMKAPXKXEWBY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(sodiosulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-phenyl-5-(sodiosulfanyl)-1,2,3,4-tetrazole
• Synonyms: 1-Phenyl-1H-tetrazole-5-thiol sodium salt; 1-苯基-1H-四唑-5-硫醇 钠盐

Database IDs

• CAS Number: 15052-19-4
• EC Number: 239-121-0
• MDL Number: MFCD00051320
• PubChem SID: 24866539; 162244353
• PubChem CID: 2735174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74889994
• LogD (pH = 7.4): 0.7489
• Log P: 0.7489
• Molar Refractivity: 47.6383 cm^3
• Polarizability: 20.366232 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5N4NaS

DETAILS

Sigma Aldrich - 423920

Packaging
5, 25 g in glass bottle