CAS 123333-53-9 1-Hydroxybenzotriazole hydrate (HCID 2796029)

基本情報

CAS: 123333-53-9
標準SMILES: O.On1nnc2ccccc21
InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N
分子式: C6H7N3O2
平均分子量: 153.14 g/mol
単同位体質量: 153.05382646

名称と識別子

優先名称: 1-Hydroxybenzotriazole hydrate
IUPAC: 1-hydroxybenzotriazole;hydrate
現地名: 1-ヒドロキシベンゾトリアゾールN水和物
英語名: 1-Hydroxybenzotriazole hydrate
分子式: C6H7N3O2
分子量: 153.14

名称と別名

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

名称をさらに表示

1-ヒドロキシベンゾトリアゾル一水和物1-ヒドロキシベンゾトリアゾールN水和物1‐ヒドロキシベンゾトリアゾールN水和物1-ヒドロキシベンゾトリアゾール水和物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

データベース識別子

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

物性

構造計算による物性

極性表面積: 51.9 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 130

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Triazoles

物理化学的性質

融点: 155 · 155-158 °C(lit.)
沸点: 248.8 °C · 248.8°C (rough estimate)
比重(密度): 1.065 g/cm · 1.065 g/cm
屈折率: 1.691 · 1.6910 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 100 mg/mL、透明 · DMF: 100 mg/mL、透明
外見: Solid
色: White to Off-White
水溶解度: わずかに溶ける
BRN: 4515 · 4515
安定性: Hygroscopic
主な用途: ペプチド合成
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 データベース: 123333 · 123333-53-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

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)

危険有害性情報

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 件

Expl. 1.3 (49.2%)

Expl. 1.3 (50%)

Explosive - division 1.3

Expl. 1.3

安全データ

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
Hazard Classifications: Aquatic Chronic 3Desen. Expl. 2Eye Irrit. 2

化学と産業

用途と製造

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

応用分野 · 2 件

使用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.

一般的な説明1-Hydroxybenzotriazole is a coupling reagent used to synthesize amides by the condensation reaction between the activated ester/acid and the amino group of protected amino acids. It is also used as a racemization suppressor during peptide synthesis.