4-ヒドロキシ-3-メチルベンズアルデヒド

4-Hydroxy-3-methylbenzaldehyde

HCID 139901CAS 15174-69-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C=O)ccc1O
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
分子式: C8H8O2
平均分子量: 136.15 g/mol
単同位体質量: 136.0524295

概要

4-Hydroxy-3-methylbenzaldehyde is a hydroxybenzaldehyde.

名称と識別子

優先名称: 4-Hydroxy-3-methylbenzaldehyde
IUPAC: 4-hydroxy-3-methylbenzaldehyde
現地名: 4-ヒドロキシ-3-メチルベンズアルデヒド
英語名: 4-Hydroxy-3-methylbenzaldehyde
分子式: C8H8O2
分子量: 136.15

名称と別名

4-Hydroxy-3-methylbenzaldehyde15174-69-3Benzaldehyde, 4-hydroxy-3-methyl-UNII-P8CUX6265JP8CUX6265JDTXSID10164864RefChem:99197DTXCID6087355626-649-5BAKYASSDAXQKKY-UHFFFAOYSA-N4-Hydroxy-3-methyl-benzaldehydeMFCD00012360

名称をさらに表示

4-ヒドロキシ-3-メチルベンズアルデヒド4‐ヒドロキシ‐3‐メチルベンズアルデヒド3-メチル-4-ヒドロキシベンズアルデヒド1-(4-Ethylphenyl)propan-3-one4-Hydroxy-3-methylbenzaldehyde 97%4-Hydroxy-3-Methylbenzaldehyde, 97%+

3-methyl-4-hydroxybenzaldehydeSCHEMBL1429883-methyl-p-hydroxybenzaldehydeCHEBI:1903924-Hydroxy-3-methylbenzaldehyde, 97%AKOS005067737AS-11571BP-13093

データベース識別子

CAS: 15174-69-3
PubChem CID: 139901
DTXSID: DTXSID10164864
ChEBI: CHEBI:190392
UNII: P8CUX6265J
EC Number: 626-649-5
Nikkaji: J526.377H

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: 10
形式電荷: 0
複雑度: 122

物理化学的性質

融点: 118 · 118-120 °C (lit.)
沸点: 250.6 °C · 250.6°C (estimate)
比重(密度): 1.115 · 1.1150 (rough estimate)
屈折率: 1.509 · 1.5090 (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、加温）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 8.12 · 8.12±0.18(Predicted)
色: オフホワイト、タン～ブラウン
InChI: InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1
LogP: 1.807 · 1.807 (est)
CAS データベース: 15174 · 15174-69-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Hydroxy-3-methylbenzaldehyde(15174-69-3)

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 44 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: PG3
hs_code: 29124900
risk_code: 36/37/38
hazard_code: Xi
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

応用分野 · 1 件

使用4-Hydroxy-3-methylbenzaldehyde was used in the preparation of a new series of benzothiazole schiff bases which display antitumor activity against cervical cancer. Also used in the synthesis of novel pyrimidine derivatives which possess antibacterial properties against gram-positive and gram-negative bacteria.