3-Iodobenzoic acid (HCID 12060)

概要

3-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 3-position.

名称と識別子

優先名称: 3-Iodobenzoic acid
IUPAC: 3-iodobenzoic acid
現地名: 3-ヨード安息香酸
英語名: 3-Iodobenzoic acid
分子式: C7H5IO2
分子量: 248.02

名称と別名

3-IODOBENZOIC ACID618-51-9m-Iodobenzoic acidBenzoic acid, 3-iodo-Q4ZCP9G95XNSC-74693DTXSID6060682CHEBI:166852RefChem:502760DTXCID0043133210-555-2Benzoic acid, m-iodo-

名称をさらに表示

3-ヨード安息香酸3-ヨードベンゼンカルボン酸m-ヨード安息香酸3‐ヨード安息香酸3-IodobenzoicIodobenzoic aci3-iodo-benzoicacim-IodobenaoicacidM-IODOBENZIOC ACID3-lod-benzoic acidRARECHEM AL BO 06873-iodobenzonic acid

3-Iodo-benzoic acidMFCD00002496UNII-Q4ZCP9G95XNSC74693STR07725SB66453EN300-17391AB01333667-02

データベース識別子

CAS: 618-51-9
PubChem CID: 12060
DTXSID: DTXSID6060682
ChEMBL: CHEMBL67526
ChEBI: CHEBI:166852
UNII: Q4ZCP9G95X
EC Number: 210-555-2
Nikkaji: J96.173F

物性

構造計算による物性

XLogP: 3.1
極性表面積: 37.3 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: 1
重原子数: 10
形式電荷: 0
複雑度: 136

実験および物理化学的性質

SpringerMaterials PropertiesCrystal structure

LogP3.0

物理化学的性質

融点: 185 · 185-187 °C(lit.)
沸点: 337.2 · 337.2±25.0 °C(Predicted)
比重(密度): 2.217 · 2.2170 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 粉
酸解離定数(Pka): 3.8 · 3.8(at 25℃)
色: 白からベージュ
水溶解度: クロロホルム、メタノールに可溶。水に不溶。
BRN: 971088 · 971088
InChI: InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey: KVBWBCRPWVKFQT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(I)=C1
CAS データベース: 618 · 618-51-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-iodo-(618-51-9)
EPAの化学物質情報: 3 · Benzoic acid, 3-iodo- (618-51-9)

化学的性質

化学的特性white to beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 9 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 InformationChemical: Benzoic acid, 3-iodo-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
安衛法: 57,57-2
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT, LIGHT SENSITIVE
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites3-Iodobenzoic acid has known human metabolites that include 3-Iodobenzoyl glyucuronide.

用途と製造

General Manufacturing InformationBenzoic acid, 3-iodo-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明3-Iodobenzoic acid is added as UV absorbing background electrolyte in separation of uncharged cyclodextrins and their derivatives by capillary electrophoresis.3-Iodobenzoic acid was used in solid phase synthesis of γ-turn mimetic library.

使用3-Iodobenzoic acid is used in solid phase synthesis of γ-turn mimetic library. It is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.

一般的な説明3-Iodobenzoic acid is added as UV absorbing background electrolyte in separation of uncharged cyclodextrins and their derivatives by capillary electrophoresis.

調製方法

純化方法Crystallise the acid repeatedly from water and EtOH. Sublime it under vacuum at 100o. [Beilstein 9 IV 1033.]

サプライヤー50 社

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3-ヨード安息香酸

基本情報

概要