1-(pyridine-2-sulfonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 142345
• Molecular Formular: C11H8N4O2S
• Molecular Mass: 260.27182
• Monoisotopic Mass: 260.03679652
• SMILES: c1ccc2c(c1)nnn2S(=O)(=O)c1ccccn1
• Canonical SMILES: O=S(=O)(n1nnc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C11H8N4O2S/c16-18(17,11-7-3-4-8-12-11)15-10-6-2-1-5-9(10)13-14-15/h1-8H
• InChIKey: OZUVNTAONYFQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-2-sulfonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyridine-2-sulfonyl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Pyridinylsulfonyl)-1H-benzotriazole; 1-(2-吡啶基磺酰基)-1H-苯并三唑

Database IDs

• CAS Number: 678173-42-7
• MDL Number: MFCD05149029
• PubChem SID: 162236575; 24883527
• PubChem CID: 3849436

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6074406
• LogD (pH = 7.4): 1.6074413
• Log P: 1.6074413
• Molar Refractivity: 65.235 cm^3
• Polarizability: 26.61432 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8N4O2S

DETAILS

Sigma Aldrich - 647349

Packaging
250 mg in glass bottle