1H-Benzotriazole-4-sulfonic acid
Basic information
- CAS
26725-50-8- Standard SMILES
O=S(=O)(O)c1cccc2n[nH]nc12- InChIKey
WVKWKEWFTVEVCF-UHFFFAOYSA-N- Molecular formula
- C6H5N3O3S
- Average molar mass
- 199.19 g/mol
- Monoisotopic mass
- 199.0051622
Names & identifiers
- Preferred name
- 1H-Benzotriazole-4-sulfonic acid
- IUPAC
- 2H-benzotriazole-4-sulfonic acid
- English name
- Benzotriazole-4-sulfonic acid
- Molecular formula
- C6H5N3O3S
- Molecular weight
- 199.19
Names & synonyms
26725-50-81H-Benzotriazole-4-sulfonic acidRefChem:438180625-300-41H-Benzo[d][1,2,3]triazole-4-sulfonic acid2H-benzotriazole-4-sulfonic AcidBenzotriazole-4-sulphonic acidBENZOTRIAZOLE-4-SULFONIC ACID1H-1,2,3-benzotriazole-4-sulfonic acid94667-47-71H-benzo[d][1,2,3]triazole-7-sulfonic acid1H-Benzotriazolesulphonic acid
Show more names
1H-Benzotriazole-7-sulfonic acid1H-BENZOTRIAZOLE-4-SUILFONIC ACID7aH-benzotriazole-4-sulfonic acid
MFCD034527764-sulfobenzotriazoleSCHEMBL3079412SCHEMBL110398391-h-benzotriazole-4-sulfonic acidDTXSID301380113AKOS005254504AKOS015854545
Database identifiers
- CAS
26725-50-8、94667-47-7- PubChem CID
- 6409780
- DTXSID
DTXSID301380113- EC Number
- 305-552-9、625-300-4
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Melting point
- 285 °C · 285 °C (dec.)(lit.)
- Density
- 1.792 · 1.792±0.06 g/cm3(Predicted)
- pka
- -1.81 · -1.81±0.40(Predicted)
- form
- solid
- 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
- SMILES
- OS(=O)(=O)c1cccc2[nH]nnc12
- CAS DataBase Reference
- 26725 · 26725-50-8(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Uses1H-Benzotriazole-4-sulfonic acid can be used as: A precursor for the preperation of 4-hydroxy-benzotriazole via hydrolysis using a strong alkali. A reactant to synthesize copper benzotriazolesulfonate phenanthroline supramolecular complex by the reaction with 1,10-phenanthroline ligand. A corrosion inhibitor in preparation of polystyrene nanosphere-templated cerium molybdate nanocontainers.
UsesReactant for preparation of copper benzotriazolesulfonate phenanthroline supramolecular complex, Benzotriazole-4-sulfonic acid can be used as a corrosion inhibitor in preparation of polystyrene nanosphere-templated cerium molybdate nanocontainers loaded with corrosion inhibitors.
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Compound notes
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