1-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 142343
• Molecular Formular: C10H9N5O2S
• Molecular Mass: 263.27576
• Monoisotopic Mass: 263.04769555
• SMILES: Cn1ccnc1S(=O)(=O)n1c2ccccc2nn1
• Canonical SMILES: Cn1ccnc1S(=O)(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C10H9N5O2S/c1-14-7-6-11-10(14)18(16,17)15-9-5-3-2-4-8(9)12-13-15/h2-7H,1H3
• InChIKey: KDGLMFWCSIJBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1-methylimidazol-2-ylsulfonyl)-1,2,3-benzotriazole
• Synonyms: 1-[(1-Methyl-1H-imidazol-2-yl)sulfonyl]-1H-benzotriazole; 1-[(1-甲基-1H-咪唑-2-基)磺酰基]-1H-苯并三唑

Database IDs

• CAS Number: 678173-46-1
• MDL Number: MFCD05149026
• PubChem SID: 162236573; 24883525
• PubChem CID: 3837912

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.020061
• LogD (pH = 7.4): 1.0201116
• Log P: 1.0201123
• Molar Refractivity: 64.4032 cm^3
• Polarizability: 26.123835 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• 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, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9N5O2S

DETAILS

Sigma Aldrich - 647322

Packaging
250 mg in glass bottle
Application
New Benzotriazole Reagents