CAS 824-42-0 3-Methylsalicylaldehyde (HCID 522777)

概要

3-methylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It is functionally related to a salicylaldehyde.

名称と識別子

優先名称: 3-Methylsalicylaldehyde
IUPAC: 2-hydroxy-3-methylbenzaldehyde
現地名: 3-メチルサリチルアルデヒド
英語名: 2-Hydroxy-3-methylbenzaldehyde
分子式: C8H8O2
分子量: 136.15

名称と別名

2-Hydroxy-3-methylbenzaldehyde3-Methylsalicylaldehyde824-42-03-methyl-2-hydroxybenzaldehyde3-methylsalicylic aldehydeCHEBI:20110DTXSID40335060RefChem:504356DTXCID40286149628-580-62-hydroxy-3-methyl-benzaldehyde2,3-Cresotaldehyde

名称をさらに表示

3-メチルサリチルアルデヒド2-ヒドロキシ-3-メチルベンズアルデヒド2‐ヒドロキシ‐3‐メチルベンズアルデヒド3-メチル-2-ヒドロキシベンズアルデヒド2-ホルミル-6-メチルフェノールMethylate 153-Methylsalicylaldehyde>2-Hydroxy-3-methylbenzaldehyde2-Hydroxy-3-Methylbenzaldehyde 98%2-hydroxy-3-methylbenzenemethylaldehyde2,3-Cresotaldehyde, 2-Hydroxy-3-methylbenzaldehyde2,3-Cresotaldehyde, 2-Hydroxy-3-methylbenzaldehyde, 3-Methylsalicylaldehyde

MFCD00040798Benzaldehyde, 2-hydroxy-3-methyl-2-Hydroxy-3-methyl benzaldehydeBenzaldehyde, hydroxy-3-methyl-2,3-Cresotaldehyde (6CI,7CI,8CI); 2-Hydroxy-3-methylbenzaldehyde; 2-Hydroxy-m-tolualdehyde; 3-Methyl-2-hydroxybenzaldehyde; 3-Methylsalicylaldehyde; o-Homosalicylaldehydeo-Homosalicylaldehyde2-Hydroxy-m-tolualdehydebmse000843

データベース識別子

CAS: 824-42-0
PubChem CID: 522777
DTXSID: DTXSID40335060
ChEBI: CHEBI:20110
UNII: A3XGR23KX3
EC Number: 628-580-6
Nikkaji: J526.376J

物性

構造計算による物性

XLogP: 2.2
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: 10
形式電荷: 0
複雑度: 122

物理化学的性質

融点: 17 °C · 17°C(lit.)
沸点: 204 °C/730 · 204 °C/730 mmHg (lit.)
比重(密度): 1.123 g/mL · 1.123 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.564(lit.)
闪点: 190 °F · 190 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 液体
酸解離定数(Pka): 8.52 · 8.52±0.10(Predicted)
色: 澄んだ淡い黄色～橙色
BRN: 1099377 · 1099377
InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
InChIKey: IPPQNXSAJZOTJZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=CC(C)=C1O
CAS データベース: 824 · 824-42-0(CAS DataBase Reference)

化学的性質

化学的特性Clear 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
ridadr: NA 1993 / PGIII
hs_code: 29124990
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: 10 - Combustible liquids

化学と産業

応用分野

使用2-Hydroxy-3-methylbenzaldehyde could be a useful antitumor and antiproliferative agent.

上流・下流製品情報

下流製品

7-メチル-1H-インダゾール 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol 5-Chloromethyl-2-hydroxy-3-methyl-benzaldehyde Acetonitrile, (2-formyl-6-methylphenoxy)- (9CI)Ethyl 8-methyl-2-oxo-2H-chromene-3-carboxylate Ethyl 2,8-diMethyl-4-oxo-4H-chroMene-3-carboxylate 5-Bromo-2-hydroxy-3-methyl-benzonitrile 2-Hydroxy-3-methyl-5-nitro-benzaldehyde 4-Methoxy-5-methyl-2,3-dihydro-1H-inden-1-one

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補足説明

定義ChEBI: A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group.