4-(チオフェン-3-イル)フェノール

4-(Thiophen-3-yl)phenol

HCID 4130342

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 29886-67-7
標準SMILES: Oc1ccc(-c2ccsc2)cc1
InChIKey: OSVHLBAYRTYKBI-UHFFFAOYSA-N
分子式: C10H8OS
平均分子量: 176.24 g/mol
単同位体質量: 176.02958605

名称と識別子

優先名称: 4-(Thiophen-3-yl)phenol
IUPAC: 4-thiophen-3-ylphenol
現地名: 4-(チオフェン-3-イル)フェノール
英語名: 4-(Thiophen-3-yl)phenol
分子式: C10H8OS
分子量: 176.23

名称と別名

4-(Thiophen-3-yl)phenol29886-67-7DTXSID80399661RefChem:289483DTXCID60350518624-425-14-thiophen-3-ylphenolMFCD067981334-(3-thienyl)phenol4-(Thiophen-3-yl)phenol 974-Thiophen-3-yl-phenolSCHEMBL649500

名称をさらに表示

4-(チオフェン-3-イル)フェノールPhenol, 4-(3-thienyl)-4-(THIOPHEN-3-YL)PHENOL 974-(Thiophen-3-yl)phenol 97%

SCHEMBL10933243SCHEMBL29213114OSVHLBAYRTYKBI-UHFFFAOYSA-N4-(Thiophen-3-yl)phenol, 97%AKOS004114138BS-27743CS-0204282H55697

データベース識別子

CAS: 29886-67-7
PubChem CID: 4130342
DTXSID: DTXSID80399661
EC Number: 624-425-1
Nikkaji: J2.974.819E

物性

構造計算による物性

XLogP: 2.9
極性表面積: 48.5 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: 12
形式電荷: 0
複雑度: 141

物理化学的性質

融点: 194 · 194-198 °C (lit.)
沸点: 276.8 · 276.8±15.0 °C(Predicted)
比重(密度): 1.235 · 1.235±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.59 · 9.59±0.13(Predicted)
外見: solid
InChI: 1S/C10H8OS/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7,11H
InChIKey: OSVHLBAYRTYKBI-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)-c2ccsc2

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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 39 reports by companies from 1 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.