1-methanesulfonyl-1H-1,2,3-benzotriazole

• ChemBase ID: 153032
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: CS(=O)(=O)n1c2ccccc2nn1
• Canonical SMILES: CS(=O)(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C7H7N3O2S/c1-13(11,12)10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
• InChIKey: OMMZSDGGKVRGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-methanesulfonyl-1,2,3-benzotriazole
• Synonyms: 1-Methanesulfonyl-1H-benzotriazole; 1-(Methylsulfonyl)-1H-benzotriazole; 1-Methylsulfonyl-1H-benzotriazole; 1-甲烷磺酰-1H-苯并三唑; 1-(甲磺酰)-1H-苯并三唑; 1-甲基磺酰基-1H-苯并三唑

Database IDs

• CAS Number: 37073-15-7
• MDL Number: MFCD00595638
• PubChem SID: 24880989; 162247172
• PubChem CID: 792044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11612932
• LogD (pH = 7.4): 0.116130084
• Log P: 0.11613009
• Molar Refractivity: 46.9294 cm^3
• Polarizability: 19.798035 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C dec.; 108-112 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7N3O2S

DETAILS

Sigma Aldrich - 579408

Packaging
1 g in glass bottle
Application
New Benzotriazole Reagents