2-(2-ヒドロキシエチル)フェノール

2-(2-Hydroxyethyl)phenol

HCID 82200CAS 7768-28-7

基本情報

標準SMILES: OCCc1ccccc1O
InChIKey: ABFCOJLLBHXNOU-UHFFFAOYSA-N
分子式: C8H10O2
平均分子量: 138.16 g/mol
単同位体質量: 138.06807956

概要

2-(2-hydroxyphenyl)ethanol is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is functionally related to a 2-phenylethanol.

名称と識別子

優先名称: 2-(2-Hydroxyethyl)phenol
IUPAC: 2-(2-hydroxyethyl)phenol
現地名: 2-(2-ヒドロキシエチル)フェノール
英語名: 2-Hydroxyphenethyl alcohol
分子式: C8H10O2
分子量: 138.16

名称と別名

2-(2-Hydroxyethyl)phenol7768-28-72-(2-Hydroxyphenyl)ethanol2-Hydroxyphenylethanol2-Hydroxybenzeneethanolo-hydroxyphenylethanolC6AV79GN9FNSC-101845CHEBI:64803DTXSID90228312oHPERefChem:453965

名称をさらに表示

2-ヒドロキシフェネチルアルコールo-ヒドロキシフェニルエタノール2-(o-ヒドロキシフェニル)エタノール2-(2-ヒドロキシフェニル)エタノール2-(2-ヒドロキシエチル)フェノール2-ヒドロキシベンゼンエタノール

DTXCID10150803231-863-32-Hydroxyphenethyl alcoholBenzeneethanol, 2-hydroxy-MFCD00002890o-(2-Hydroxyethyl)phenol2-(o-Hydroxyphenyl)ethanolo-Hydroxyphenethyl alcohol

データベース識別子

CAS: 7768-28-7
PubChem CID: 82200
DTXSID: DTXSID90228312
ChEMBL: CHEMBL4075005
ChEBI: CHEBI:64803
UNII: C6AV79GN9F
EC Number: 231-863-3
Nikkaji: J28.495E

物性

構造計算による物性

XLogP: 1.2
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 93.3

物理化学的性質

沸点: 168 · 168-169 °C2 mm Hg(lit.)
比重(密度): 1.159 g/mL · 1.159 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.559(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 10.24 · 10.24±0.30(Predicted)
外見: 粘性液体
色: 澄んだ黄色～黄褐色
安定性: 光に敏感
InChI: InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2
InChIKey: ABFCOJLLBHXNOU-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=CC=C1O
LogP: 1.31 · 1.310 (est)

化学的性質

化学的特性Clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22844

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

安全データ

wgk: 2
hs_code: 29072990
risk_code: 22-41-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用2-Hydroxybenzeneethanol can be used to synthesize cyclic products and organoaluminim oligomers. Inelastic electron tunnelling spectra of 2-hydroxyphenethyl alcohol adsorbed on thin-film aluminium and magnesium oxide has been investigated.

一般的な説明2-Hydroxyphenethyl alcohol reacts with triethyl or trimethyl aluminium to yield cyclic products and organoaluminim oligomers. Inelastic electron tunnelling spectra of 2-hydroxyphenethyl alcohol adsorbed on thin-film aluminium and magnesium oxide has been investigated.