2-ヨードフェノール

2-Iodophenol

HCID 10784CAS 30587-23-6
部分構造検索類似構造を探す

基本情報

標準SMILES
Oc1ccccc1I
InChIKey
KQDJTBPASNJQFQ-UHFFFAOYSA-N
分子式
C6H5IO
平均分子量
220.01 g/mol
単同位体質量
219.93851278

概要

2-iodophenol is an iodophenol and a 2-halophenol.

名称と識別子

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

名称と別名

2-IODOPHENOL533-58-4o-IodophenolPhenol, 2-iodo-DTXSID5052175F27L34A8B9NSC-9245CHEBI:16706ortho-iodophenolRefChem:855273DTXCID5030745208-569-9
名称をさらに表示
2-ヨードフェノールo-ヨードフェノール2-ヨ-ドフェノ-ル2-ヨードフェノール ヨウ化物O‐ヨードフェノール2-ヨードフェノール, 98%o-ヨードフェノ-ルDK807NSC 92452-iodo-phenoo-iodo-pheno2-lodophenol
Phenol, o-iodo-2-iodanylphenolo-Jodphenolo-Jodfenol2-JodfenolMFCD00013963Iodophenol2-Jodphenol

データベース識別子

CAS
30587-23-6、533-58-4
PubChem CID
10784
DTXSID
DTXSID5052175
ChEMBL
CHEMBL225564
ChEBI
CHEBI:16706
UNII
F27L34A8B9
EC Number
208-569-9
Nikkaji
J53.758F

物性

構造計算による物性

XLogP
2.6
極性表面積
20.2 Ų
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

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.00616 [mmHg]
Physical DescriptionSolid; [Merck Index] Pink or yellow crystalline powder; [Acros Organics MSDS]
Collision Cross Section121.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052175]

物理化学的性質

融点
37 · 37-40 °C (lit.)
沸点
186 · 186-187 °C/160 mmHg (lit.)
比重(密度)
1.947 g/mL · 1.947 g/mL at 25 °C (lit.)
闪点
230 °F · >230 °F
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature
溶解性
クロロホルム（微量）、酢酸エチル（微量）

化学的性質

化学的特性colorless needle-like crystals or Pale Yellow Low Melting Solid. Slightly soluble in water, easily soluble in organic solvents such as ethanol and ether.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (87.2%): 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 47 reports by companies from 6 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

Chemical: Phenol, 2-iodo-

2-Iodophenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
SL5500000
hs_code
29081000
risk_code
20/21/22-36/37/38
安衛法
57,57-2

化学と産業

用途と製造

UsesModel for radioiodinated proteins. [ChemIDplus]
General Manufacturing InformationPhenol, 2-iodo-: ACTIVE

応用分野

一般的な説明Rapid palladium-catalyzed carbonylative cyclization reactions of 2-iodophenol with various alkyne under microwave irradiation using Mo(CO)6 as the CO source has been investigated.

調製方法 · 2 件

製造方法synthesis of 2-iodophenol: phenol (1a) to react with 0.5 equivalent of iodine and 1 equivalent of hydrogen peroxide in water at room temperature for 24 h, 2,6-diiodophenol (2a) and 2-iodophenol (3) were isolated in yields of 21 and 49%, respectively.

純化方法Crystallise 2-iodophenol from CHCl3 or diethyl ether. The acetate has m 65-66o (from MeOH). [Beilstein 6 H 208, 6 II 198, 6 III 774, 6 IV 1074.]

上流・下流製品情報

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