5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 89357
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1c([nH]nn1)SCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CSc1nnn[nH]1
• InChI: InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
• InChIKey: GXGKKIPUFAHZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-Benzylmercapto-1H-tetrazole; 5-(Benzylthio)-1H-tetrazole solution; 5-(Benzylthio)-1H-tetrazole; 5-(Benzylthio)-1H-tetrazole; 5-(苄基硫代)-1H-四唑 溶液; 5-(苄基硫代)-1H-四唑

Database IDs

• CAS Number: 21871-47-6
• MDL Number: MFCD00068731
• PubChem SID: 24867129; 162076237; 24886862; 24888959; 24850282
• PubChem CID: 323185

CALCULATED PROPERTIES

• Acid pKa: 3.376083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6636388
• LogD (pH = 7.4): 0.55209106
• Log P: 2.1621978
• Molar Refractivity: 55.2126 cm^3
• Polarizability: 19.906216 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C (DSC-onset)
• Flash Point: 2 °C; 35.6 °F
• Refractive Index: n20/D 1.354

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 36/37/38
• Safety Statements: 16-26-36/37; 26
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H318-H332; H315-H318-H335
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2

Product Information

• Purity: ≥99.0% (HPLC)
• Concentration: ~0.25 M in acetonitrile; 0.25 M in acetonitrile
• Grade: for DNA synthesis; purum
• Impurities: ≤0.005% water; ≤0.5% water
• Empirical Formula (Hill Notation): C8H8N4S

DETAILS

Sigma Aldrich - 75666

Other Notes
Activator for DNA synthesis; superior alternative to tetrazole1
Packaging
5 g in poly bottle

Sigma Aldrich - 43323

Application
Activator employed in oligonucleotide synthesis1.