3-メトキシ-4-メチル安息香酸メチル

Benzoic acid, 3-methoxy-4-methyl-, methyl ester

HCID 591123CAS 3556-83-0

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(OC)c1
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: Benzoic acid, 3-methoxy-4-methyl-, methyl ester
IUPAC: methyl 3-methoxy-4-methylbenzoate
現地名: 3-メトキシ-4-メチル安息香酸メチル
英語名: Methyl 3-methoxy-4-methylbenzoate
分子式: C10H12O3
分子量: 180.2

名称と別名

Benzoic acid, 3-methoxy-4-methyl-, methyl esterRefChem:565805Methyl 3-methoxy-4-methylbenzoate3556-83-03-Methoxy-4-methylbenzoic Acid Methyl EsterMFCD00082710methyl 3-methoxy-4-methyl-benzoateMethyl 3-Methoxy-p-toluate4-Methyl-m-anisic Acid Methyl Ester3-methoxy-4-methyl-benzoic acid methyl esterMethyl 4-Methyl-m-anisateSCHEMBL1757167

名称をさらに表示

3-メトキシ-4-メチル安息香酸メチル3-メトキシ-p-トルイル酸メチル4-メチル-m-アニス酸メチル3-メトキシ-4-メチル安息香酸メチル, 98%Methyl3-Methoxy-4-methylbenzoate>3-METHOXY-P-TOLUIC ACID METHYL ESTERMethyl 3-methoxy-4-methylbenzoate, 98+%3-Methoxy-4-methylbenzoate methyl ester3-Methoxy-4-methyl-benzoesuremethylester

SCHEMBL3470121SCHEMBL31721306DTXSID30343639SBB0633493-Methoxy-p-toluic Acid Methyl EsterAKOS009039656methyl 4-methyl-3-(methyloxy)benzoateAB03124

データベース識別子

CAS: 3556-83-0
PubChem CID: 591123
DTXSID: DTXSID30343639
EC Number: 609-142-3
Nikkaji: J1.199.144K

物性

構造計算による物性

XLogP: 2.6
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 179

物理化学的性質

融点: 50 · 50-54 °C (lit.)
沸点: 119 · 119-120°C 1mm
比重(密度): 1.075 · 1.075±0.06 g/cm3(Predicted)
屈折率: 1.5295 · 1.5295
闪点: 230 °F · >230 °F
外見: powder to crystal
色: White to Almost white
BRN: 1948339 · 1948339
InChI: InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(OC)=C1
CAS データベース: 3556 · 3556-83-0(CAS DataBase Reference)

化学的性質

化学的特性White low melting solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.6%): 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 41 reports by companies from 4 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 (97.6%)

安全データ

wgk: 1
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Methyl 3-Methoxy-4-methylbenzoate has been used as a reactant in the preparation of an antimalaria drug that consists of the 4-aminoquinoline pharmacophore of chloroquine with clotrimazole-based antimalarials.

一般的な説明Methyl 3-methoxy-4-methylbenzoate can be prepared by reacting diazomethane with 3-methoxy-4-methylbenzoic acid in ether.