CAS 24623-65-2 3-tert-Butyl-2-hydroxybenzaldehyde (HCID 3678675)

基本情報

CAS: 24623-65-2
標準SMILES: CC(C)(C)c1cccc(C=O)c1O
InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N
分子式: C11H14O2
平均分子量: 178.23 g/mol
単同位体質量: 178.09937969

名称と識別子

優先名称: 3-tert-Butyl-2-hydroxybenzaldehyde
IUPAC: 3-tert-butyl-2-hydroxybenzaldehyde
現地名: 3-tert-ブチルサリチルアルデヒド
英語名: 3-tert-Butyl-2-hydroxybenzaldehyde
分子式: C11H14O2
分子量: 178.23

名称と別名

3-tert-Butyl-2-hydroxybenzaldehyde24623-65-2DTXSID20394938RefChem:282668DTXCID10345797628-900-43-(tert-butyl)-2-hydroxybenzaldehyde3-tert-ButylsalicylaldehydeBenzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-MFCD007788773-t-butylsalicylaldehyde3-tert-butyl-2-hydroxy-benzaldehyde

名称をさらに表示

3-tert-ブチルサリチルアルデヒド3-tert-ブチル-2-ヒドロキシベンズアルデヒド3-(TERT-ブチル)-2-ヒドロキシベンズアルデヒド3-tert-butyl salicylic aldehyde3-tert-Butylsalicylaldehyde >3-t-Butyl-2-hydroxybenzaldehyde3-tert-butyl-2-hydroxybenzaldehy3-tert-Butyl-2-hydroxybenzaldehyde 96%001ERT-BUTYL-2-HYDROXYBENZALDEHYDE, 96%

SCHEMBL1730392-hydroxy-3-tert.butylbenzaldehydeCS-W017318AS-20056SY0411913-tert-Butyl-2-hydroxybenzaldehyde, 96%B40162-Hydroxy-3-tert-butylbenzaldehyde

データベース識別子

CAS: 24623-65-2
PubChem CID: 3678675
DTXSID: DTXSID20394938
EC Number: 628-900-4
Nikkaji: J1.070.663G

物性

構造計算による物性

XLogP: 3.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 181

物理化学的性質

沸点: 78 · 78-79 °C/1 mmHg (lit.)
比重(密度): 1.041 g/mL · 1.041 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.544(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（可溶性）、DMSO（少量）
外見: 油
酸解離定数(Pka): 9.55 · 9.55±0.10(Predicted)
色: 淡黄色～淡黄色
InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=CC(C(C)(C)C)=C1O
EPAの化学物質情報: 3 · Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy- (24623-65-2)

化学的性質

化学的特性light yellow liquid

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 42 reports by companies from 5 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
hs_code: 29125000
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
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

使用3-tert-Butyl-2-hydroxybenzaldehyde is used in preparation of coumarin derivative.

一般的な説明3-tert-Butyl-2-hydroxybenzaldehyde is a mono-tert-butyl substituted 2-hydroxybenzaldehyde that can be synthesized using ethylbromide and 2-tert-butylphenol.