4-(BOC-アミノ)フェノール

N-Boc-4-hydroxyaniline

HCID 2756771

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 54840-15-2
標準SMILES: CC(C)(C)OC(=O)Nc1ccc(O)cc1
InChIKey: YRQMBQUMJFVZLF-UHFFFAOYSA-N
分子式: C11H15NO3
平均分子量: 209.24 g/mol
単同位体質量: 209.10519334

名称と識別子

優先名称: N-Boc-4-hydroxyaniline
IUPAC: tert-butyl N-(4-hydroxyphenyl)carbamate
現地名: 4-(BOC-アミノ)フェノール
英語名: 4-N-Boc-aminophenol
分子式: C11H15NO3
分子量: 209.24

名称と別名

N-Boc-4-hydroxyaniline(4-hydroxyphenyl)carbamic acid tert-butyl esterRefChem:829323628-641-754840-15-24-N-Boc-aminophenoltert-butyl (4-hydroxyphenyl)carbamateTert-butyl N-(4-hydroxyphenyl)carbamatetert-butyl 4-hydroxyphenylcarbamate1,1-Dimethylethyl (4-hydroxyphenyl)carbamateN-Boc-4-aminophenolMFCD00226573

名称をさらに表示

4-(BOC-アミノ)フェノール4-N-BOC-アミノフェノール4-ヒドロキシフェニルカルバミン酸TERT-ブチルN-BOC-4-ヒドロキシアニリン4-(BOC-AMINO)PHENOLN-BOC-4-HYDROXY ANILINEN-Boc-4-hydroxyaniline,95%N-Boc-4-hydroxyaniline 97%tert-Butyl p-hydroxycarbanilate

N-Boc-4-hydroxy-anilinet-butyl (4-hydroxyphenyl)carbamatet-butyl (4-hydroxyphenyl)-carbamateAC-64364-(1,1-dimethylethoxycarbonylamino)phenol(4-hydroxy-phenyl)-carbamic acid tert-butyl ester4-Butyldicyclohexylanone4-(tert-butoxycarbonylamino)phenol

データベース識別子

CAS: 54840-15-2
PubChem CID: 2756771
DTXSID: DTXSID20373526
ChEMBL: CHEMBL1797966
EC Number: 628-641-7
Nikkaji: J1.173.021C

物性

構造計算による物性

XLogP: 1.9
極性表面積: 58.6 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 143 · 143-147 °C(lit.)
沸点: 288.7 · 288.7±23.0 °C(Predicted)
比重(密度): 1.182 · 1.182±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 10.13 · 10.13±0.26(Predicted)
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h4-7,13H,1-3H3,(H,12,14)
InChIKey: YRQMBQUMJFVZLF-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=CC=C(O)C=C1
CAS データベース: 54840 · 54840-15-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用4-(Boc-amino)phenol, is used to protect amine in the solid phase synthesis of peptides, used to produce [4-(tert-butyl-dimethyl-silanyloxy)-phenyl]-carbamic acid tert-butyl ester at ambient temperature. This reaction will need reagent imidazole and solvent dimethylformamide, CH2Cl2.