4-Chloroanisole (HCID 12167)

概要

structure in first source

名称と識別子

優先名称: 4-Chloroanisole
IUPAC: 1-chloro-4-methoxybenzene
現地名: 4-クロロアニソール
英語名: 4-Chloroanisole
分子式: C7H7ClO
分子量: 142.58

名称と別名

4-Chloroanisole1-Chloro-4-methoxybenzene623-12-1P-CHLOROANISOLEBenzene, 1-chloro-4-methoxy-p-Chlorophenyl methyl etherAnisole, p-chloro-Anisyl chloridep-Chloromethoxybenzene4-Chlorophenol methyl ether0F18BLY08QNSC-4129

名称をさらに表示

4-クロロアニソールp-クロロフェニル(メチル)エーテルp-クロロアニソール4-クロロ-1-メトキシベンゼン4-メトキシ-1-クロロベンゼン4-メトキシフェニルクロリド1-クロロ-4-メトキシベンゼン1-メトキシ-4-クロロベンゼンメチル(4-クロロフェニル)エーテル4クロロアニソ-ルpara-Chloroanisolep-chloroanisol4-ChloroanisolChloro anisole3 4-Chloroanisole

DTXSID1060764RefChem:98541DTXCID7043295210-772-21-methoxy-4-chlorobenzene1-chloro-4-methoxy-benzene4-methoxyphenyl chlorideMFCD00000616

データベース識別子

CAS: 623-12-1
PubChem CID: 12167
DTXSID: DTXSID1060764
UNII: 0F18BLY08Q
EC Number: 210-772-2
Nikkaji: J96.203A

物性

構造計算による物性

XLogP: 2.8
極性表面積: 9.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 77

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Anisoles

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.81 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点: -18 °C · -18 °C (lit.)
沸点: 198 · 198-202 °C (lit.)
比重(密度): 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
蒸気圧: 1.08 hPa · 1.08hPa at 25℃
屈折率: 20 · n20/D 1.535(lit.)
闪点: 173 °F · 173 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
色: 無色透明～黄色
水溶解度: 混和しない
BRN: 1858901 · 1858901
Henry's Law Constant: 5.8 · 5.8×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
InChI: 1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey: YRGAYAGBVIXNAQ-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1
LogP: 2.78 at · 2.78 at 25℃
CAS データベース: 623 · 623-12-1(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-chloro-4-methoxy-(623-12-1)
EPAの化学物質情報: 1 · Benzene, 1-chloro-4-methoxy- (623-12-1)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 44.4% (4 of 9) of reports.

Warning

H302 (44.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 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

Regulatory Information · 3 件

Chemical: Benzene, 1-chloro-4-methoxy-

Status: Active Update: 15-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21462

Benzene, 1-chloro-4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 4 件

p-Chloroanisole

D*: Other compounds that may form peroxides

No amount of peroxides were found in new commerically available containers

Removal of Peroxides from Ethers with Cerous Hydroxide

Hazard Classes and CategoriesAcute Tox. 4 (44.4%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2810
hs_code: 29093090
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-chloro-4-methoxy-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4-Chloroanisole was found to react with Cu (II)-smectite forming a blue clay-organic complex. 4-Chloroanisole was chosen as the main test substrate for the optimisation studies as it is electronically deactivated and thus resistant to oxidative addition and consequently very reluctant to enter a catalytic manifold.

一般的な説明4-Chloroanisole is an electron-rich chloroarene. It undergoes Ullmann-type homocoupling catalyzed by in situ generated Pd colloids. Reaction of 4-chloroanisole with Cu(II)-smectite in n-hexane, carbon tetrachloride or dichloromethane has been studied. The nucleophilic photosubstitution reactions, photocyanation and photohydrolysis of 4-chloroanisole has been studied by time resolved spectroscopy.

調製方法 · 1 件

純化方法Wash the anisole with 10% (by volume) aqueous H2SO4 (three times), 10% aqueous KOH (three times), and then with water until neutral. Dry it (MgSO4), and fractionally distil it from CaH2 through a glass helices-packed column under reduced pressure. [Beilstein 16 IV 822.]