4-Iodophenol (HCID 10894)

概要

4-iodophenol is an iodophenol.

名称と識別子

優先名称: 4-Iodophenol
IUPAC: 4-iodophenol
現地名: 4-ヨードフェノール
英語名: 4-Iodophenol
分子式: C6H5IO
分子量: 220.01

名称と別名

4-IODOPHENOL540-38-5p-Iodophenol4-Hydroxyphenyl iodidep-Hydroxyiodobenzenepara-iodophenolDTXSID4052186BH194BAK0BNSC-91464DTXCID4030756CHEBI:43521RefChem:99468

名称をさらに表示

4-ヨードフェノールp-ヨードフェノール4-ヒドロキシフェニルヨージド4-ヨドフェノル4ヨ-ドフェノ-ル4-ヨードフェノール [生化学用]P‐ヨードフェノール4-ヨードフェノール, 98+%p-ヨードフェノ-ル4-lodophenoIp-iodo-pheno4-iodo-pheno4-Iodophenol99%I**4-Iodophenol

208-745-5Phenol, 4-iodo-Phenol, p-iodo-MFCD000023274-iodo-phenol4-Hydroxyiodobenzenep-JodphenolIOL

データベース識別子

CAS: 540-38-5
PubChem CID: 10894
DTXSID: DTXSID4052186
ChEMBL: CHEMBL56475
ChEBI: CHEBI:43521
UNII: BH194BAK0B
EC Number: 208-745-5
Nikkaji: J53.759D

物性

構造計算による物性

XLogP: 2.9
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 66.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.00616 [mmHg]

Physical DescriptionWhite or reddish solid; [Merck Index] Light beige crystalline solid; [Alfa Aesar MSDS]

Collision Cross Section124.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4052186]

物理化学的性質

融点: 92 · 92-94 °C(lit.)
沸点: 138 °C5 · 138 °C5 mm Hg(lit.)
比重(密度): 1.8573 · 1.8573
闪点: 138 °C/5mm · 138°C/5mm
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 結晶または結晶性粉末
酸解離定数(Pka): 9.33 · 9.33(at 25℃)
色: ピンクまたはベージュからブラウン
水溶解度: わずかに溶ける
Merck: 14 · 14,5036
BRN: 1904544 · 1904544
Henry's Law Constant: 4.6 · 4.6×101 mol/(m3Pa) at 25℃, Hilal et al. (2008)
安定性: 安定。強力な酸化剤とは相容れない。
InChI: 1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: VSMDINRNYYEDRN-UHFFFAOYSA-N
SMILES: Oc1ccc(I)cc1
CAS データベース: 540 · 540-38-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-iodo-(540-38-5)
EPAの化学物質情報: p-Iodophenol (540-38-5)

化学的性質

化学的特性Light brown powder. It dissolves slightly in water, but readily dissolves in ethanol, ether, and other organic solvents.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Phenol. See 4-Fluorophenol.

Hazard Classes and CategoriesAcute Tox. 4 (87.5%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SL5600000
ridadr: UN 3261 8/PG 3
hs_code: 29081900
risk_code: 21/22-34-36/37/38-20/21/22
安衛法: 57,57-2
hazard_code: C,Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-45-22
hazard_class: IRRITANT, LACHRYMATOR
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Metabolism/Metabolites4-Iodophenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid.

用途と製造

General Manufacturing InformationPhenol, 4-iodo-: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用4-Iodophenol is used in chemiluminescence imaging assays and experiments, as diagnostic agents in order to detect cancer cells in patients. It is also utilized in synthesizing agonists for the estrogen β receptor. Additionally, The compound finds extensive applications in various medical industries as well as in human and animal nutrition products such as pharmaceutical intermediates, and polarizing films for Liquid Crystal Display (LCD) chemicals.

調製方法 · 2 件

製造方法It is obtained from 4-Aminophenol by diazotisation and substitution.

純化方法Crystallise 4-iodophenol from pet ether (b 80-100o) or distil it in vacuo. If the material has a brown or violet color, then dissolve it in CHCl3, shake it with 5% sodium thiosulfate solution until is colourless. Dry (Na2SO4), extract, evaporate and disil the residue in vacuo. [Dains & Eberly Org Synth Coll Vol II 355 1948, Beilstein 6 IV 1074.]