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1-Hydroxybenzotriazole hydrate
1-HYDROXYBENZOTRIAZOLE MONOHYDRATE · HOBT HYDRATE · HOBT H2O · 1H-benzo[d][1,2,3]triazol-1-ol hydrate · HOBT.H20 · HOBT MONOHYDRATE · 1-Hydroxybenzotriazole Hydrat · N-HYDROXYBENZOTRIAZOLE HYDRATE
Identifikatoren & physikalische Daten
| CAS No. | 123333-53-9 |
|---|---|
| Summenformel | C6H7N3O2 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,05382646 g/mol |
| SMILES | O.On1nnc2ccccc21 |
| InChIKey | PJUPKRYGDFTMTM-UHFFFAOYSA-N |
| PubChem CID | 2796029 |
| EC No. | 602-929-2 |
| DTXSID | DTXSID30924462 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 51,9 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 130 |
| Stoffklassen | Nitrogen Compounds -> Triazoles |
| Schmelzpunkt | 155-158 °C(lit.) |
| Siedepunkt | 248.8°C (rough estimate) |
| Dichte | 1.065 g/cm |
| Brechungsindex | 1.6910 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | DMF: 100 mg/mL, clearslightly soluble |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 4515 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H1H2 |
| InChIKey | PJUPKRYGDFTMTM-UHFFFAOYSA-N |
| SMILES | ON1N=NC2C=CC=CC1=2.O |
| CAS Datenbank | 123333-53-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH203: (Deleted) Explosivefire, blast or projection hazard [Danger Explosives]P210, P230, P240, P250, P280, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)H203 (49.2%): (Deleted) ExplosiveP210, P230, P240, P241, P250, P280, P370+P378, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | 1-Hydroxybenzotriazole hydrate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May explode on heating[Merck Index] See 1-Hydroxybenzotriazole. |
| Hazard Classes and Categories | Expl. 1.3 (49.2%)Expl. 1.3 (50%)Explosive - division 1.3 |
| F | 4.10-8 |
| Wassergefährdungsklasse (WGK) | - |
| UN-Transportnummer | UN 3474 (1-HYDROXYBENZOTRIAZOLE MONOHYDRATE) |
| Zollcode | 29339980 |
| R-Sätze (R) | 5-11-R5-R11-44-1 |
| Gefahrensymbole | F |
| hazard_note | Highly Flammable |
| Sicherheitshinweise (S) | 15-16-35-7/9-33-S7/9-S33-S16-60-37-26 |
| Gefahrenklasse | 4.1Aquatic Chronic 3Desen. Expl. 2Eye Irrit. 2 |
| Verpackungsgruppe | I |
| Lagerklasse | 4.1A - Other explosive hazardous materials |
Anwendungen & Verwendung
Verwenden
1-Hydroxybenzotriazole hydrate can be used as a condensation reagent to prepare: Poly-γ-glutamic acid methyl ester from a dimer of γ-glutamic acid. Oxadiazoles via cyclo condensation of amidoximes with trifluoroacetic anhydride or benzoic acid derivatives.