4-Phenoxyphenol (HCID 13254)

概要

4-phenoxyphenol is a phenoxyphenol.

名称と識別子

優先名称: 4-Phenoxyphenol
IUPAC: 4-phenoxyphenol
現地名: 4-フェノキシフェノール
英語名: 4-Phenoxyphenol
分子式: C12H10O2
分子量: 186.21

名称と別名

4-PHENOXYPHENOL831-82-3p-Phenoxyphenol4-Hydroxydiphenyl etherp-Hydroxydiphenyl etherPhenol, 4-phenoxy-Phenol, p-phenoxy-DTXSID2022127D83R742GJRCHEBI:39264NSC-25027DTXCID802127

名称をさらに表示

4-フェノキシフェノールp-ヒドロキシジフェニルエーテル4-ヒドロキシジフェニルエーテル4-(フェニルオキシ)フェノールヒドロキノンモノフェニルエーテルp-フェノキシフェノール4フェノキシフェノ-ル４フェノキシフェノル(オキシビスベンゼン)-4-オールPOPPHENOXYPHENOLAKOS BC-07064-phenoxy-phenoPARA-PHENOXYPHENOL

RefChem:858164212-611-1Hydroquinone monophenyl etherBIF-444-(phenyloxy)phenol4-phenoxy-phenolMFCD00002331STR06800

データベース識別子

CAS: 831-82-3
PubChem CID: 13254
DTXSID: DTXSID2022127
ChEMBL: CHEMBL224318
ChEBI: CHEBI:39264
UNII: D83R742GJR
EC Number: 212-611-1
Nikkaji: J94.839J

物性

構造計算による物性

XLogP: 3.4
極性表面積: 29.5 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: 2
重原子数: 14
形式電荷: 0
複雑度: 156

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section145.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2022127]

物理化学的性質

融点: 80 · 80-84 °C (lit.)
沸点: 177 · 177-180°C (11 mmHg)
比重(密度): 1.1032 · 1.1032 (rough estimate)
蒸気圧: 0.01 · 0.01-0.121Pa at 25℃
屈折率: 1.601 · 1.6010 (estimate)
闪点: 177 · 177-180°C/9mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 0.1 g/mL、透明 · トルエン: 0.1 g/mL、透明
外見: 個体
酸解離定数(Pka): 10.07 · 10.07±0.13(Predicted)
色: 無色～淡褐色
水溶解度: 不溶性
BRN: 2047182 · 2047182
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
InChI: 1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
SMILES: Oc1ccc(Oc2ccccc2)cc1
LogP: 3.38 · 3.38-3.4 at 25℃
CAS データベース: 831 · 831-82-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Phenoxyphenol(831-82-3)
EPAの化学物質情報: p-Phenoxyphenol (831-82-3)

化学的性質

化学的特性beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (48.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 29-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27012

Phenol, 4-phenoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (48.1%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29095090
risk_code: 36/37/38
化審法: (3)-4070
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationPhenol, 4-phenoxy-: ACTIVE

応用分野 · 1 件

使用4-Phenoxyphenol is a porous organic material with dumbbell channels that appear throughout its structure. These channels can also host solvent molecules during crystal growth. 4-Phenoxyphenol is also part of a group of phenolic compounds that have potential apoptotic activity, which can be used in the development of new treatments for cancer therapy.