3-(4-(1,1-ジメチルエチル)フェノキシ)ベンズアルデヒド

3-(4-tert-Butylphenoxy)benzaldehyde

HCID 94653

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 69770-23-6
標準SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
分子式: C17H18O2
平均分子量: 254.32 g/mol
単同位体質量: 254.13067982

名称と識別子

優先名称: 3-(4-tert-Butylphenoxy)benzaldehyde
IUPAC: 3-(4-tert-butylphenoxy)benzaldehyde
現地名: 3-(4-(1,1-ジメチルエチル)フェノキシ)ベンズアルデヒド
英語名: 3-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE
分子式: C17H18O2
分子量: 254.32

名称と別名

3-(4-tert-Butylphenoxy)benzaldehyde3-(4-(tert-Butyl)phenoxy)benzaldehydeIW9QVO2DJUUNII-IW9QVO2DJUEINECS 274-109-93-[4-(tert-butyl)phenoxy]benzaldehydeJ318.037IDTXSID5022300m-(p-tert-Butyphenoxy)benzaldehydeBenzaldehyde, 3-[4-(1,1-dimethylethyl)phenoxy]-3-[4-(1,1-Dimethylethyl)phenoxy]benzaldehyde3-((4-TERT-BUTYLPHENYL)OXY)BENZALDEHYDE

名称をさらに表示

3-(4-(1,1-ジメチルエチル)フェノキシ)ベンズアルデヒド3-(4-tert-ブチルフェノキシ)ベンズアルデヒド3-(4-Tert-butylphenoxy)benzandehyde3-(4-tert-Butylphenoxy)benzaldehyde,99%3-(4-tert-Butylphenoxy)benzaldehyde 98%

3-(4-(1,1-DIMETHYLETHYL)PHENOXY)BENZALDEHYDEBENZALDEHYDE, 3-(4-(1,1-DIMETHYLETHYL)PHENOXY)-RefChem:92490DTXCID802300YZIHNHLGGMSWAD-UHFFFAOYSA-N69770-23-6MFCD000033593-{[4-(1,1-dimethylethyl)phenyl]oxy}benzaldehyde

データベース識別子

CAS: 69770-23-6
PubChem CID: 94653
DTXSID: DTXSID5022300
UNII: IW9QVO2DJU
EC Number: 274-109-9
Nikkaji: J318.037I

物性

構造計算による物性

XLogP: 5.1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 284

物理化学的性質

沸点: 152 °C/0.4 · 152 °C/0.4 mmHg (lit.)
比重(密度): 0.984 g/mL · 0.984 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.57(lit.)
闪点: 230 °F · >230 °F
外見: solid
InChI: 1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAquatic Acute 1 (100%)

安全データ

wgk: 3
ridadr: UN 3082 9 / PGIII
Hazard Classifications: Aquatic Acute 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用3-(4-tert-Butylphenoxy)benzaldehyde was used in high-throughput parallel synthesis of library compounds for early drug discovery. It was also used in purification platform developed by ArQule that is based on reverse phase high performance liquid chromatography separation and mass directed fractionation.