1H-1,2,3-benzotriazole-4-sulfonic acid

• ChemBase ID: 10423
• Molecular Formular: C6H5N3O3S
• Molecular Mass: 199.1872
• Monoisotopic Mass: 199.00516204
• SMILES: c1ccc2c(c1S(=O)(=O)O)[nH]nn2
• Canonical SMILES: OS(=O)(=O)c1cccc2c1[nH]nn2
• InChI: InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)
• InChIKey: WVKWKEWFTVEVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-4-sulfonic acid; 1H-1,2,3-benzotriazole-7-sulfonic acid
• IUPAC Traditional name: 1H-1,2,3-benzotriazole-4-sulfonic acid; 3H-1,2,3-benzotriazole-4-sulfonic acid
• Synonyms: Benzotriazole-4-sulphonic acid; 1H-Benzotriazole-4-sulfonic acid; Benzotriazole-4-sulfonic acid; 1H-苯并三唑-4-磺酸

Database IDs

• CAS Number: 26725-50-8
• MDL Number: MFCD06245802; MFCD03452776
• PubChem SID: 160973730; 24882515
• PubChem CID: 6409780

CALCULATED PROPERTIES

• Acid pKa: -3.12401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8951523
• LogD (pH = 7.4): -1.964171
• Log P: -0.9623947
• Molar Refractivity: 44.6806 cm^3
• Polarizability: 18.440153 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 285 °C (dec.)(lit.); 300°C(dec)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5N3O3S

DETAILS

Sigma Aldrich - 632805

Packaging
1 g in glass bottle
Application

• Reactant for preparation of copper benzotriazolesulfonate phenanthroline supramolecular complex1
• Used as a corrosion inhibitor in preparation of polystyrene nanosphere-templated cerium molybdate nanocontainers loaded with corrosion inhibitors2