4-ヨードサリチル酸メチル

Methyl 4-iodosalicylate

HCID 11380407

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基本情報

CAS: 18179-39-0
標準SMILES: COC(=O)c1ccc(I)cc1O
InChIKey: WUFUURSWOJROKY-UHFFFAOYSA-N
分子式: C8H7IO3
平均分子量: 278.04 g/mol
単同位体質量: 277.94399208

名称と識別子

優先名称: Methyl 4-iodosalicylate
IUPAC: methyl 2-hydroxy-4-iodobenzoate
現地名: 4-ヨードサリチル酸メチル
英語名: Methyl 4-iodosalicylate
分子式: C8H7IO3
分子量: 278.04

名称と別名

Methyl 4-iodosalicylateMethyl 2-hydroxy-4-iodobenzoate18179-39-0DTXSID00464143RefChem:816491DTXCID60414962605-947-9Benzoic acid, 2-hydroxy-4-iodo-, methyl esterMFCD06797864Methyl 2-hydroxy-4-iodo-benzoatemethyl-4-iodosalicylate4-Iodosalicylic Acid Methyl Ester

名称をさらに表示

4-ヨードサリチル酸メチル2-ヒドロキシ-4-ヨード安息香酸メチルMethyl4-IodosilicylateMethyl4-Iodosalicylate>Methyl 4-iodosalicylate 97%Methyl 4-iodosalicylate, 5-Iodo-2-(methoxycarbonyl)phenolMethyl 2-Hydroxy-4-iodobenzoate 4-Iodosalicylic Acid Methyl Ester 2-Hydroxy-4-iodobenzoic Acid Methyl Ester

2-hydroxy-4-iodo-benzoic acid methyl ester2-Hydroxy-4-iodobenzoic Acid Methyl Estermethyl 4-iodo-2-hydroxybenzoateSY038931S12166methyl2-hydroxy-4-iodobenzoateSCHEMBL256715DTXSID004641

データベース識別子

CAS: 18179-39-0
PubChem CID: 11380407
DTXSID: DTXSID00464143
EC Number: 605-947-9
Nikkaji: J2.895.985K

物性

構造計算による物性

XLogP: 3
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 69 · 69-73 °C
沸点: 309.7 · 309.7±32.0 °C(Predicted)
比重(密度): 1.88 · 1.880±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: powder to crystal
酸解離定数(Pka): 8.91 · 8.91±0.10(Predicted)
色: White to Gray to Brown
InChI: 1S/C8H7IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: WUFUURSWOJROKY-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(I)cc1O

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, 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 5 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

F: 8
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918290090
risk_code: 25
hazard_code: T
hazard_note: Toxic
safety_code: 45
packing_group: III
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects