3-ヨード-4-メチル安息香酸メチル

Methyl 3-iodo-4-methylbenzoate

HCID 13614033CAS 90347-66-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(C)c(I)c1
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
分子式: C9H9IO2
平均分子量: 276.07 g/mol
単同位体質量: 275.96472753

名称と識別子

優先名称: Methyl 3-iodo-4-methylbenzoate
IUPAC: methyl 3-iodo-4-methylbenzoate
現地名: 3-ヨード-4-メチル安息香酸メチル
英語名: Methyl 3-iodo-4-methylbenzoate
分子式: C9H9IO2
分子量: 276.07

名称と別名

METHYL 3-IODO-4-METHYLBENZOATE90347-66-3DTXSID80545045RefChem:355061DTXCID40495830680-935-43-Iodo-4-methylbenzoic acid methyl esterMFCD00230583Methyl 3-iodo-p-toluateBenzoic acid, 3-iodo-4-methyl-, methyl ester8WLV4P4HCA3-Jod-4-methylbenzoesauremethylester

名称をさらに表示

3-ヨード-4-メチル安息香酸メチル3-ヨード-p-トルイル酸メチル3-Iodo-4-methyLMETHYL 3-IODO-4-METH3-IODO-4-METHYLBENZOATEMETHYLMethyl3-Iodo-4-methylbenzoate>3-Iodo-p-toluic Acid Methyl EsterMethyl 3-iodo-4-methylbenzoate 98%

AKOS015852340SY0122673-iodo-4-methyl-benzoic acid methyl esterMethyl 3-Iodo-4-Methyl-BenzoateMETHYL3-IODO-4-METHYLBENZOATEMethyl-3-Iodo-4-Methylbenzoate2-Iodo-4-(methoxycarbonyl)tolueneFT-0655859

データベース識別子

CAS: 90347-66-3
PubChem CID: 13614033
DTXSID: DTXSID80545045
UNII: 8WLV4P4HCA
EC Number: 680-935-4
Nikkaji: J1.759.290D

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

沸点: 302.9 · 302.9±30.0 °C(Predicted)
比重(密度): 1.666 · 1.666±0.06 g/cm3(Predicted)
屈折率: 1.5975 · 1.5975
貯蔵温度: 2 · 2-8°C(protect from light)
外見: powder to lump to clear liquid
色: White or Colorless to Yellow
水溶解度: 水と混和しないか、または混合しにくい。
InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(I)=C1

化学的性質

化学的特性White crystalline

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 6 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野 · 1 件

使用Methyl 3-Iodo-4-methylbenzoate is used as a reagent in the synthesis of [(pyrazolo[1,5-a]pyridmidinyl)ethynyl]benzamides as selective discoidin domain receptor 1 (DDR1) inhibitors. Also used as a reagent in the preparation of orally bioavailable GZD824 targeting Breakpoint Cluster Region-Abelson (Bcr-Abl) kinase and overcoming antitumor drug resistance.