Methyl 4-chlorobenzoate (HCID 14307)

名称と識別子

優先名称: Methyl 4-chlorobenzoate
IUPAC: methyl 4-chlorobenzoate
現地名: 4-クロロ安息香酸メチル
英語名: Methyl 4-chlorobenzoate
分子式: C8H7ClO2
分子量: 170.59

名称と別名

Methyl 4-chlorobenzoate1126-46-14-Chlorobenzoic acid methyl esterMETHYL P-CHLOROBENZOATEBenzoic acid, 4-chloro-, methyl esterBenzoic acid, p-chloro-, methyl esterNSC 8366p-chlorobenzoic acid methyl esterUNII-M0U80J80VAEINECS 214-420-9AI3-23578M0U80J80VA

名称をさらに表示

4-クロロ安息香酸メチル4-クロロ安息香酸メチル塩化物P-クロロ安息香酸メチルメチル 4-クロロベンゾアートorobenzoateChlorophenyl MethylRARECHEM AL BF 0077METHYL 4-CHLOROBENZODecitabine Impurity DDecitabine Impurity 42Decitabine Impurity DCY

methyl-p-chlorobenzoateNSC-8366Methyl ester of p-chlorobenzoic acid4-(METHOXYCARBONYL)CHLOROBENZENEDTXSID50221484-CARBOMETHOXYPHENYL CHLORIDE5-CHLORO-2-BENZOIC ACID METHYL ESTERRefChem:157606

データベース識別子

CAS: 1126-46-1
PubChem CID: 14307
DTXSID: DTXSID5022148
UNII: M0U80J80VA
EC Number: 214-420-9
Nikkaji: J47.050C

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: 11
形式電荷: 0
複雑度: 139

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.76

物理化学的性質

融点: 42 · 42-44 °C (lit.)
沸点: 136 · 136-137°C 10mm
比重(密度): 1 · 1,382 g/cm3
屈折率: 1.58 · 1.5800 (estimate)
闪点: 224 °F · 224 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
色: オフホワイト低融点
Merck: 14 · 14,2125
BRN: 1564310 · 1564310
InChI: 1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey: LXNFVVDCCWUUKC-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(Cl)cc1
LogP: 2.87 · 2.870
CAS データベース: 1126 · 1126-46-1(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzoic acid, 4-chloro-, methyl ester (1126-46-1)

化学的性質

化学的特性COLOURLESS TO WHITE CRYSTALS

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 4-chloro-, methyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-chloro-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.

一般的な説明Methyl 4-chlorobenzoate undergoes room temperature Pd-mediated hydrodehalogenation with KF and polymethylhydrosiloxane (PMHS) to yield methyl benzoate. It undergoes Suzuki-Miyaura coupling reaction with phenylboronic acid in the presence of bis-carbene palladium complex catalyst to yield methyl-(4-phenyl)-benzoate.