3-ヒドロキシ-4-ヨード安息香酸

3-Hydroxy-4-iodobenzoic acid

HCID 736854CAS 58123-77-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(I)c(O)c1
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
分子式: C7H5IO3
平均分子量: 264.02 g/mol
単同位体質量: 263.92834202

名称と識別子

優先名称: 3-Hydroxy-4-iodobenzoic acid
IUPAC: 3-hydroxy-4-iodobenzoic acid
現地名: 3-ヒドロキシ-4-ヨード安息香酸
英語名: 3-Hydroxy-4-iodobenzoic acid
分子式: C7H5IO3
分子量: 264.02

名称と別名

3-Hydroxy-4-iodobenzoic acid58123-77-6DTXSID60353120RefChem:94156DTXCID70304183625-327-1MFCD020683863-Hydroxy-4-iodo-benzoic acid3-Hydroxy-4-iodobenzoicacidC7H5IO3Benzoic acid, 3-hydroxy-4-iodo-SCHEMBL351139

名称をさらに表示

3-ヒドロキシ-4-ヨード安息香酸RARECHEM AL BE 09643-Hydroxy-4-Iodobenzoic4-IODO-3-HYDROXY BENZOIC ACID3-Hydroxy-4-iodobenzoic Acid >3-Hydroxy-4-iodobenzoic acid 97%Acetylchloride,2-[6-(trifluoromethyl)phenoxy]-

3-Hydroxy-4-iodobenzoic acid, 97%AKOS007930832CS-W008049AB10648H1496Z1269202149Lifitegrast Impurity N4AM20040772

データベース識別子

CAS: 58123-77-6
PubChem CID: 736854
DTXSID: DTXSID60353120
EC Number: 625-327-1
Nikkaji: J1.695.247H

物性

構造計算による物性

XLogP: 1.7
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 225 · 225-229 °C
沸点: 319.8 · 319.8±32.0 °C(Predicted)
比重(密度): 2.155 · 2.155±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.9 · 3.90±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(I)C(O)=C1

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 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. 3 (87.2%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29225090
risk_code: 25-37/38-41-36/37/38
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 26-36/39-45-37/39
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用3-Hydroxy-4-iodobenzoic acid reacts with 1,2-dibromoethane in the presence of potassium carbonate in DMF under nitrogen to give 2-bromoethyl 3-(2-bromoethoxy)-4-iodobenzoate, which is then reduced with DIBAL-H to 3-(2-bromoethoxy)-4-iodobenzyl alcohol [6].