3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole

• ChemBase ID: 132291
• Molecular Formular: C11H12N4O4S
• Molecular Mass: 296.30238
• Monoisotopic Mass: 296.05792588
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
• InChIKey: SFYDWLYPIXHPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1,2,4-triazole
• Synonyms: (2,4,6-Trimethylphenyl)-(3-nitro-1,2,4-triazol-1-yl) sulfone; MSNT; 1-(2-Mesitylenesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(Mesitylene-2-sulfonyl)-3-nitro-1H-1,2,4-triazole; 3-Nitro-1-[(2,4,6-trimethylphenyl)sulfonyl]-1H-1,2,4-triazole; 1-(2-Mesitylenesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(Mesitylene-2-sulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(2-三甲基苯磺酰基)-3-硝基-1,2,4-三唑

Database IDs

• CAS Number: 74257-00-4
• MDL Number: MFCD00009754
• Beilstein Number: 4328921
• PubChem SID: 162226568; 24896687; 24854329; 24883025
• PubChem CID: 716901

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6793187
• LogD (pH = 7.4): 2.6793187
• Log P: 2.6793187
• Molar Refractivity: 74.3341 cm^3
• Polarizability: 27.326021 Å^3
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 132-134°C (dec.); 134-139 °C; 134-139 °C(lit.); 134-139°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99+%
• Grade: purum
• Packaging: vial of 1.78 g (6 mmol)
• Empirical Formula (Hill Notation): C11H12N4O4S

DETAILS

Sigma Aldrich - M1768

Application
Condensing reagent for oligonucleotide synthesis.
包装
Packaged under argon and sealed with PTFE-faced septum.

Sigma Aldrich - 63941

Application
Condensing reagent for oligonucleotide synthesis.
Other Notes
Efficient coupling reagent in oligonucleotide synthesis by the phosphotriesters approach1,2

Sigma Aldrich - 241784

Application
Condensing reagent for oligonucleotide synthesis.
Packaging
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - M258750

An efficient coupling reagent in oligonucleotide synthesis by the phosphotriesters approach.

REFERENCES

• Reese, C.B., et al.: Tetrahedron, 36, 3075 (1980)
• Gait, M.J., et al.: Chem. Commun., 37 (1980)