2,4,6-トリヨードフェノール

2,4,6-Triiodophenol

HCID 11862CAS 609-23-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Oc1c(I)cc(I)cc1I
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
分子式: C6H3I3O
平均分子量: 471.8 g/mol
単同位体質量: 471.73180872

名称と識別子

優先名称: 2,4,6-Triiodophenol
IUPAC: 2,4,6-triiodophenol
現地名: 2,4,6-トリヨードフェノール
英語名: 2,4,6-Triiodophenol
分子式: C6H3I3O
分子量: 471.8

名称と別名

2,4,6-TRIIODOPHENOL609-23-4Phenol, 2,4,6-triiodo-DTXSID8022080NSC-25949RB2R81A7UDTXCID602080Bobel 24Bobel-242,4,6-TIPRefChem:442929210-186-7

名称をさらに表示

2,4,6-トリヨードフェノールbobel242,4,6-Triiodopheno2,4,6-Triiodophenol 97%2,4,6-Triiodophenol >2,4,6-Triiodophenol, 98+%609-23-4--2,4,6-Triiodophenol2,4,6-Triiodophenol, 10 mM in DMSO

TRIIODOPHENOL2,4,6-Trijodfenol2,4,6-Trijodfenol [Czech]MFCD00002179CHEMBL81721SCHEMBL3381372,4,6-Triiodo-phenol(TIP)NSC2594

データベース識別子

CAS: 609-23-4
PubChem CID: 11862
DTXSID: DTXSID8022080
ChEMBL: CHEMBL81721
UNII: 9RB2R81A7U
EC Number: 210-186-7
Nikkaji: J50.179D

物性

構造計算による物性

XLogP: 3.5
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: 10
形式電荷: 0
複雑度: 108

実験および物理化学的性質

LogP4.5

Collision Cross Section139.5 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8022080]

物理化学的性質

融点: 157 · 157-159 °C (lit.)
沸点: 316.3 · 316.3±42.0 °C(Predicted)
比重(密度): 2.8493 · 2.8493 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 250 mg/mL · DMSO : 250 mg/mL (529.89 mM; Need ultrasonic)
外見: Solid
酸解離定数(Pka): 6.47 · 6.47±0.23(Predicted)
色: White to Light gray
水溶解度: 水に不溶。
BRN: 2046861 · 2046861
InChI: 1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
SMILES: Oc1c(I)cc(I)cc1I
CAS データベース: 609 · 609-23-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4,6-Triiodophenol(609-23-4)
EPAの化学物質情報: 2 · Phenol, 2,4,6-triiodo- (609-23-4)

化学的性質

化学的特性off-white to light brown or grey powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SN2800000
hs_code: 29081900
risk_code: 20/21/22-36/37/38-20/21
hazard_code: Xn,Xi
safety_code: 26-36-37/39
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPhenol, 2,4,6-triiodo-: ACTIVE

応用分野

使用2,4,6-Triiodophenol is used as an iodinated disinfection by product formed during chlorination of sewage effluents. It is also used as a potent thyroid disrupting chemical and to investigate deiodinase.

一般的な説明2,4,6-Triiodophenol is iodinated disinfection byproduct formed during chlorination of sewage effluents. It is a potent thyroid hormone disrupting chemical.