1-(benzenesulfonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 150116
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: c1ccc(cc1)S(=O)(=O)n1c2ccccc2nn1
• Canonical SMILES: O=S(=O)(n1nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H
• InChIKey: ZMGFTNXUMSRNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(benzenesulfonyl)-1,2,3-benzotriazole
• Synonyms: 1-(Phenylsulfonyl)-1H-benzotriazole; 1-(苯磺酰)-1H-苯并三唑

Database IDs

• CAS Number: 4106-18-7
• MDL Number: MFCD00443683
• PubChem SID: 162244278; 24870304
• PubChem CID: 750248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2306554
• LogD (pH = 7.4): 2.2306561
• Log P: 2.2306561
• Molar Refractivity: 67.0784 cm^3
• Polarizability: 27.490768 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-128 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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): C12H9N3O2S

DETAILS

Sigma Aldrich - 465739

Packaging
1 g in glass bottle
Application
New Benzotriazole Reagents