2,5-ジメトキシベンゼンチオール

2,5-Dimethoxythiophenol

HCID 519009CAS 1483-27-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(OC)c(S)c1
InChIKey: SESUUAOAUZDHHP-UHFFFAOYSA-N
分子式: C8H10O2S
平均分子量: 170.23 g/mol
単同位体質量: 170.04015073

名称と識別子

優先名称: 2,5-Dimethoxythiophenol
IUPAC: 2,5-dimethoxybenzenethiol
現地名: 2,5-ジメトキシベンゼンチオール
英語名: 2,5-DIMETHOXYTHIOPHENOL
分子式: C8H10O2S
分子量: 170.23

名称と別名

2,5-Dimethoxythiophenol1483-27-8DTXSID30333873RefChem:82923DTXCID40284963626-652-1SESUUAOAUZDHHP-UHFFFAOYSA-N2,5-DimethoxybenzenethiolBenzenethiol, 2,5-dimethoxy-2,5-dimethoxybenzene-1-thiolMFCD000527383,6-dimethoxybenzenethiol

名称をさらに表示

2,5-ジメトキシベンゼンチオール2，5ジヒドロキシチオフェノ-ル2,5-ジメトキシチオフェノール2,5-ジメトキシベンゼン-1-チオールDiMethoxythiophenol2,5-DIMETHOXYTHIOPHE2,5-DIMETHOXYTHIOPHENE2C5-DIMETHOXYTHIOPHENOL2,5-Dimethoxy thiophenyl2,5-Dimethoxybenzenethiol, 2,5-Dimethoxyphenyl mercaptan

2,5-Dimethoxybenzenethiol #2,5-Dimethoxythiophenol, 98%AKOS009158941CS-W0176972,5-Dimethoxybenzenethiol;FT-0610414DTXSID3033SCHEMBL440122

データベース識別子

CAS: 1483-27-8
PubChem CID: 519009
DTXSID: DTXSID30333873
EC Number: 626-652-1
Nikkaji: J276.686H

物性

構造計算による物性

XLogP: 2.2
極性表面積: 19.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 119

物理化学的性質

融点: 248.3 · 248.3-252.0 °C (decomp)
沸点: 88 · 88-90 °C/0.5 mmHg (lit.)
比重(密度): 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5860(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム、メタノール
外見: 油
酸解離定数(Pka): 6.37 · 6.37±0.48(Predicted)
色: 無色透明～淡黄色
BRN: 1867842 · 1867842
InChI: 1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
InChIKey: SESUUAOAUZDHHP-UHFFFAOYSA-N
SMILES: COc1ccc(OC)c(S)c1
LogP: 2.3 · 2.300 (est)
CAS データベース: 1483 · 1483-27-8(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to Pale Yellow Oil

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (90.9%)

安全データ

wgk: 3
ridadr: 2810
hs_code: 2930909899
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36
hazard_class: 9
packing_group: III
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 · 3 件

用途有機合成原料。

使用2,5-Dimethoxythiophenol is a thiophenol derivative used in the preparation of dihydrofolate reductase inhibitors and potential antitumor agents.

一般的な説明The s-alkylation of 2,5-dimethoxythiophenol with pentyl bromide and heptyl bromide was studied.

上流・下流製品情報

下流製品

2,5-ジメトキシチオアニソール

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