3,5-Dimethyl-4-hydroxybenzaldehyde (HCID 75222)

概要

do not confuse with 2,2-dimethyl-3-hydroxybutyric acid, also known as DMHB

名称と識別子

優先名称: 3,5-Dimethyl-4-hydroxybenzaldehyde
IUPAC: 4-hydroxy-3,5-dimethylbenzaldehyde
現地名: 4-ヒドロキシ-3,5-ジメチルベンズアルデヒド
英語名: 3,5-Dimethyl-4-hydroxybenzaldehyde
分子式: C9H10O2
分子量: 150.17

名称と別名

3,5-Dimethyl-4-hydroxybenzaldehyde2233-18-34-Hydroxy-3,5-dimethylbenzaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethyl-4-Formyl-2,6-xylenol23PA2PMP9FNSC-128405DTXSID8062282RefChem:486987DMHB-3,5DTXCID2036665218-774-5

名称をさらに表示

4-ヒドロキシ-3,5-ジメチルベンズアルデヒド3,5-ジメチル-4-ヒドロキシベンズアルデヒド4‐ヒドロキシ‐3,5‐ジメチルベンズアルデヒドSyringnldehydeBUTTPARK 96\57-683,5-Dimethyl-4-hydro4-Hydroxy-3,5-dimethyL3,5-Dimethyl-4-Hydroxybenzalde3,5-Dimethyl-4-Hydorxybenzaldehyde4-hydroxy-3,5-dimethyl-benzaldehyd3,5-Dimethyl-4-hydroxybenzaidehyde

4-Hydroxy-3,5-DiMethyl-BenzaldehydeMFCD00006946EINECS 218-774-5NSC 128405Benzaldehyde,5-dimethyl-UNII-23PA2PMP9F4-formyl-2,6-dimethylphenolSCHEMBL143965

データベース識別子

CAS: 2233-18-3
PubChem CID: 75222
DTXSID: DTXSID8062282
UNII: 23PA2PMP9F
EC Number: 218-774-5
Nikkaji: J213.125K

物性

構造計算による物性

XLogP: 0.8
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: 1
重原子数: 11
形式電荷: 0
複雑度: 132

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 112 · 112-114 °C(lit.)
沸点: 231.72 °C · 231.72°C (rough estimate)
比重(密度): 1.0858 · 1.0858 (rough estimate)
屈折率: 1.518 · 1.5180 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): 8.48 · 8.48±0.23(Predicted)
色: オフホワイトからペールイエロー
BRN: 1908717 · 1908717
InChI: InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C)=C(O)C(C)=C1
CAS データベース: 2233 · 2233-18-3(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzaldehyde, 4-hydroxy-3,5-dimethyl- (2233-18-3)

化学的性質

化学的特性tan to light brown crystalline powder

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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethyl-

Status: Active Update: 11-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/20636

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
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

用途と製造

General Manufacturing InformationBenzaldehyde, 4-hydroxy-3,5-dimethyl-: INACTIVE

応用分野 · 2 件

用途有機合成原料。

使用3,5-Dimethyl-4-hydroxybenzaldehyde is used as a reagent in the synthesis of new diarylaniline analogs which were evaluated as HIV-1 non-nucleoside reverse transcriptase inhibitor agents. Also used in preparation of novel benzimidazole-5-carboxylate and its hydrazone derivatives which show potential for use as anti-inflammatory and antimicrobial agents.