4-クロロアニソール
4-Chloroanisole
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基本情報
- CAS
623-12-1- 標準SMILES
COc1ccc(Cl)cc1- InChIKey
YRGAYAGBVIXNAQ-UHFFFAOYSA-N- 分子式
- C7H7ClO
- 平均分子量
- 142.58 g/mol
- 単同位体質量
- 142.0185425
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補完中
- XLogP
- 2.8
- 極性表面積
- 9.2 Ų
- 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
LogP2.78
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
Chemical: Benzene, 1-chloro-4-methoxy-
REACH registered substance: 4-chloroanisole (EC: 210-772-2)
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
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
化学と産業
用途と製造
General Manufacturing InformationBenzene, 1-chloro-4-methoxy-: INACTIVE
応用分野
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
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.]
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