1-(4-methylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole

• ChemBase ID: 146097
• Molecular Formular: C9H8N4O4S
• Molecular Mass: 268.24922
• Monoisotopic Mass: 268.02662576
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1cnc(n1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
• InChIKey: ZQMJAWSQRGYFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-3-nitro-1,2,4-triazole
• Synonyms: 1-(p-Toluenesulfonyl)-3-nitro-1H-1,2,4-triazole; 3-Nitro-1-tosyl-1H-1,2,4-triazole; 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole; 1-(对甲苯磺酰基)-3-硝基-1,2,4-三唑; 1-对甲苯磺酰基-3-硝基-1,2,4-三唑

Database IDs

• CAS Number: 77451-51-5
• MDL Number: MFCD00009756
• PubChem SID: 162240296; 24854656
• PubChem CID: 688072

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6524758
• LogD (pH = 7.4): 1.6524758
• Log P: 1.6524758
• Molar Refractivity: 63.2475 cm^3
• Polarizability: 23.832474 Å^3
• Polar Surface Area: 107.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C(lit.); 133-135°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H8N4O4S

DETAILS

Sigma Aldrich - 244171

Application
Coupling reagent in oligonucleotide synthesis.
Packaging
1 g in glass bottle