2-(p-トリル)安息香酸メチル

(1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester

HCID 1393873

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 114772-34-8
標準SMILES: COC(=O)c1ccccc1-c1ccc(C)cc1
InChIKey: IHNIAWHITVGYJJ-UHFFFAOYSA-N
分子式: C15H14O2
平均分子量: 226.27 g/mol
単同位体質量: 226.09937969

名称と識別子

優先名称: (1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester
IUPAC: methyl 2-(4-methylphenyl)benzoate
現地名: 2-(p-トリル)安息香酸メチル
英語名: 4′-Methylbiphenyl-2-carboxylic acid methyl ester
分子式: C15H14O2
分子量: 226.27

名称と別名

114772-34-8[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, methyl ester(1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl esterRefChem:391051601-324-04'-Methylbiphenyl-2-carboxylic acid methyl esterMethyl 4'-methyl-[1,1'-biphenyl]-2-carboxylateMethyl 2-(p-Tolyl)benzoateMethyl 4'-Methylbiphenyl-2-carboxylateMethyl 2-(4-Methylphenyl)benzoateTelmisartan Impurity 33MFCD03453661

名称をさらに表示

2-(p-トリル)安息香酸メチル4'-メチル-2-ビフェニルカルボン酸メチル2-(4-メチルフェニル)安息香酸メチル4'-メチルビフェニル-2-カルボン酸メチル4'-メチルビフェニル-2-カルボン酸メチルエステル4'-メチル-[1,1'-ビフェニル]-2-カルボン酸メチル2-p-トリル安息香酸メチルメチル 4'-メチル-[1,1'-ビフェニル]-2-カルボキシラート4′-メチルビフェニル-2-カルボン酸メチルMETHYL-4'AKOS BAR-1135-METHYL-1,1'METHYL-4'-METHYL-1RARECHEM AL BF 1359-BIPHENYL-2-CARBOXYLATEMethyl2-(p-Tolyl)benzoate>

SCHEMBL249DTXSID00362716methyl 4'-methyl[1,1'-biphenyl]-2-carboxylateCS-0196517Methyl4'-methyl-[1,1'-biphenyl]-2-carboxylatemethyl 4'-methyl-(1, 1'-biphenyl)-2-carboxylate4'-Methyl-[1,1'-biphenyl]-2-carboxylic Acid Methyl Ester; Methyl 2-(4-Methylphenyl)benzoate; Methyl 4-Methyl-2'-biphenylcarboxylate; Methyl 4'-Methylbiphenyl-2-carboxylate;2-(p-Tolyl)benzoic Acid Methyl Ester

データベース識別子

CAS: 114772-34-8
PubChem CID: 1393873
DTXSID: DTXSID00362716
UNII: 85Z4Y5ETJ9
EC Number: 601-324-0
Nikkaji: J1.006.196B

物性

構造計算による物性

XLogP: 4.4
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: 3
重原子数: 17
形式電荷: 0
複雑度: 254

物理化学的性質

融点: 60 · 60-61°C
沸点: 359.4 · 359.4±21.0 °C(Predicted)
比重(密度): 1.083 · 1.083±0.06 g/cm3(Predicted)
溶解性: soluble in Toluene
外見: powder to crystal
色: White to Light yellow
InChI: InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
InChIKey: IHNIAWHITVGYJJ-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C)C=C2)=CC=CC=C1C(OC)=O
CAS データベース: 114772 · 114772-34-8(CAS DataBase Reference)

化学的性質

化学的特性White or almost white crystalline 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38
safety_code: 26-36
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。

説明4′-Methylbiphenyl-2-carboxylic acid methyl ester is an important pharmaceutical intermediate compound used as an organic synthetic material in the preparation of temesartan. Timosartan is an angiotensin II receptor blocker (ARB) used to treat hypertension.

使用Methyl 2-(p-Tolyl)benzoate is an intermediate in the synthesis of Telmisartan (T017000) analogs.