1-Hydroxybenzotriazole hydrate

HCID 2796029CAS 123333-53-9

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Grundinformationen

Standard-SMILES: O.On1nnc2ccccc21
InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N
Summenformel: C6H7N3O2
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,05382646

Namen und Bezeichner

Bevorzugter Name: 1-Hydroxybenzotriazole hydrate
IUPAC: 1-hydroxybenzotriazole;hydrate
Englischer Name: 1-Hydroxybenzotriazole hydrate
Summenformel: C6H7N3O2
Molmasse: 153.14

Namen und Synonyme

1-Hydroxybenzotriazole hydrate123333-53-91-hydroxybenzotriazole monohydrate1H-Benzotriazole, 1-hydroxy-, monohydrateUNII-S72K7GY45FS72K7GY45F1-Hydroxy-1H-benzotriazole monohydrate [MI]1H-Benzotriazole, 1-hydroxy-, hydrate (1:1)1-hydroxy-1H-benzotriazole monohydrate1H-Benzotriazole, 1-hydroxy-, hydrateRefChem:76021602-929-2

Weitere Namen anzeigen

HOBT H2OHOBT.H20HOBT MONOHYDRATE1-Hydroxybenzotriazole HydratN-HYDROXYBENZOTRIAZOLE HYDRATEN-HYDROXYBENZOTRIAZOLE MONOHYDRATE1-Hydroxy-1H-benzotriazole Hydrate

806-689-180029-43-21h-1,2,3-benzotriazol-1-ol hydrate1-hydroxybenzotriazole;hydrateHOBt Hydrate1h-benzo[d][1,2,3]triazol-1-ol hydrate1-HydroxybenzotriazolehydrateMFCD00065690

Datenbank-Bezeichner

CAS: 123333-53-9、80029-43-2
PubChem CID: 2796029
DTXSID: DTXSID30924462
UNII: S72K7GY45F
EC Number: 602-929-2、806-689-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 51,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Triazoles

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-158 °C(lit.)
Siedepunkt: 248.8 °C · 248.8°C (rough estimate)
Dichte: 1.065 g/cm · 1.065 g/cm
Brechungsindex: 1.691 · 1.6910 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 100 mg/mL, · DMF: 100 mg/mL, clear
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: slightly soluble
BRN: 4515 · 4515
Stabilität: Hygroscopic
Major Application: peptide synthesis
InChI: InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N
SMILES: ON1N=NC2C=CC=CC1=2.O
CAS Datenbank: 123333 · 123333-53-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H203: (Deleted) Explosive; fire, 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)

Danger

H203 (49.2%): (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives]

P210, P230, P240, P241, P250, P280, P370+P378, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information1-Hydroxybenzotriazole hydrate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay explode on heating; [Merck Index] See 1-Hydroxybenzotriazole.

Hazard Classes and Categories · 4 Einträge

Expl. 1.3 (49.2%)

Expl. 1.3 (50%)

Explosive - division 1.3

Expl. 1.3

Sicherheitsdaten

F: 4.10-8
wgk: -
ridadr: UN 3474 (1-HYDROXYBENZOTRIAZOLE MONOHYDRATE)
hs_code: 29339980
risk_code: 5-11-R5-R11-44-1
hazard_code: F
hazard_note: Highly Flammable
safety_code: 15-16-35-7/9-33-S7/9-S33-S16-60-37-26
hazard_class: 4.1
packing_group: I
Speicherklasse: 4.1A - Other explosive hazardous materials
Hazard Classifications: Aquatic Chronic 3Desen. Expl. 2Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]

Anwendungen · 1 Eintrag

Verwenden1-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.