1-phenyl-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 85742
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: n1(c2ccccc2)nnnc1S
• Canonical SMILES: Sc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
• InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 5-mercapto-1-phenyltetrazole; 1-phenyl-1H-tetrazole-5-thiol
• Synonyms: 1-Phenyl-1H-tetrazole-5-thiol; 1-Phenyl-1H-tetrazole-5-thiol; 1-Phenyltetrazoline-5-thione; 5-Mercapto-1-phenyltetrazole; 1-PHENYL-5-MERCAPTO-TETRAZOLE; 1-Phenyl-5-mercaptotetrazole; 1-Phenyl-1H-tetrazole-5-thiol; 5-Mercapto-1-phenyl-1H-tetrazole; 1-苯基-5-巯基四氮唑; 1-苯基四氮唑-5-硫醇; 5-巯基-1-苯基四氮唑; 1-苯基-1H-四唑-5-硫醇

Database IDs

• CAS Number: 86-93-1
• EC Number: 201-710-5
• MDL Number: MFCD00003129
• Beilstein Number: 139068
• PubChem SID: 24887373; 162072858; 24850277
• PubChem CID: 690730

CALCULATED PROPERTIES

• Acid pKa: 7.4859114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7838323
• LogD (pH = 7.4): 1.5410856
• Log P: 1.7881273
• Molar Refractivity: 50.476 cm^3
• Polarizability: 18.728487 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)(lit.); 145(dec.)°C; ca 145°C dec.
• Flash Point: 138°C; 138°C(280°F)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Air Sensitive/Store under Argon
• RTECS: XF7700000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325; UN1325
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-44; 5-22
• Safety Statements: 22-24/25; 7-16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H228-H302
• GHS Precautionary statements: P210; P210-P241-P280-P240-P370+P378A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ~97%; ≥97.0%; ≥97.0% (HPLC); 98%; 99%
• Quality: for spectrophotometric det. of Pd; for the determination of Bi
• Empirical Formula (Hill Notation): C7H6N4S

DETAILS

MP Biomedicals - 02151839

Purity: ~97%
Reagent for spectrophotometric determination of palladium.

Sigma Aldrich - 169897

Packaging
25 g in glass bottle

REFERENCES

• In combination with t-butyl isocyanide, promotes the lactonization of long-chain hydroxy acids: Angew. Chem. Int. Ed., 20, 771 (1981).