2-(3-ヒドロキシフェニル)エタノール

3-Hydroxyphenethyl alcohol

HCID 83404CAS 13398-94-2

部分構造検索類似構造を探す

基本情報

標準SMILES: OCCc1cccc(O)c1
InChIKey: AMQIPHZFLIDOCB-UHFFFAOYSA-N
分子式: C8H10O2
平均分子量: 138.16 g/mol
単同位体質量: 138.06807956

名称と識別子

優先名称: 3-Hydroxyphenethyl alcohol
IUPAC: 3-(2-hydroxyethyl)phenol
現地名: 2-(3-ヒドロキシフェニル)エタノール
英語名: 3-HYDROXYPHENETHYL ALCOHOL
分子式: C8H10O2
分子量: 138.16

名称と別名

3-Hydroxyphenethyl alcohol2D3F6MU88ZEINECS 236-485-2NSC-101846DTXSID40158438NSC 101846RefChem:502585DTXCID8080929236-485-213398-94-23-(2-Hydroxyethyl)phenol2-(3-Hydroxyphenyl)ethanol

名称をさらに表示

2-(3-ヒドロキシフェニル)エタノール3-ヒドロキシベンゼンエタノールm-チロソール3-ヒドロキシフェネチルアルコール3-(2-ヒドロキシエチル)フェノール2‐(3‐ヒドロキシフェニル)エタノールM-ヒドロキシフェネチルアルコールm-Tyrosol2-(3-Hydroxyphenyl)ethanol 99%

Benzeneethanol, 3-hydroxy-3-Hydroxybenzeneethanol3-HydroxyphenethylalcoholMFCD00002895Phenethyl alcohol, m-hydroxy-m-Hydroxyphenethyl alcoholm-Phenethyl alcoholUNII-2D3F6MU88Z

データベース識別子

CAS: 13398-94-2
PubChem CID: 83404
DTXSID: DTXSID40158438
ChEMBL: CHEMBL54498
UNII: 2D3F6MU88Z
EC Number: 236-485-2
Nikkaji: J119.464J

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

実験および物理化学的性質

Kovats Retention Index · 2 件

1384

2318；2415

物理化学的性質

沸点: 168 · 168-173 °C/4 mmHg (lit.)
比重(密度): 1.082 g/mL · 1.082 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.564(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 9.89 · 9.89±0.10(Predicted)
BRN: 2433753 · 2433753
InChI: 1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
InChIKey: AMQIPHZFLIDOCB-UHFFFAOYSA-N
SMILES: OCCc1cccc(O)c1
LogP: 0.827 · 0.827 (est)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.