4-Chlorobenzyl cyanide (HCID 241582)

概要

4-chlorophenylacetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a nitrile and a member of monochlorobenzenes. It is functionally related to an acetonitrile.

名称と識別子

優先名称: 4-Chlorobenzyl cyanide
IUPAC: 2-(4-chlorophenyl)acetonitrile
現地名: 4-クロロベンジルシアニド
英語名: 4-Chlorobenzyl cyanide
分子式: C8H6ClN
分子量: 151.59

名称と別名

4-Chlorobenzyl cyanide140-53-4(4-Chlorophenyl)acetonitrile4-Chlorophenylacetonitrile2-(4-Chlorophenyl)acetonitrileBenzeneacetonitrile, 4-chloro-p-Chlorobenzyl cyanide4-Chlorobenzeneacetonitrile(p-Chlorophenyl)acetonitrileAcetonitrile, (p-chlorophenyl)-p-ChlorophenylacetonitrileMFCD00001918

名称をさらに表示

4-クロロベンジルシアニドクロロベンジルシアナイド4-クロロベンジルシアナイドP-クロロフェニルアセトニトリルシアン化P-クロロベンジルp-クロロベンジルシアナイド（ｐクロロフェニル）アセトニトリル(4-クロロフェニル)アセトニトリル（p-クロロフェニル）アセトニトリルP‐クロロフェニルアセトニトリルPara chloro benzyl cyanidePCCNPyrimethamine EP Impurity C4-Chlorobenzyl cyanide/4-ChlorophenylacetonitrilePCNN

4-Chlor-benzyl-cyanidNSC 49108DTXSID8051708K2K7AKZ2Z72-(4-chlorophenyl)-acetonitrileNSC-491084-Chlorobenzylcyanide2-(4-chlorophenyl)ethanenitrile

データベース識別子

CAS: 140-53-4
PubChem CID: 241582
DTXSID: DTXSID8051708
ChEBI: CHEBI:17346
UNII: K2K7AKZ2Z7
EC Number: 205-418-9
Nikkaji: J38.178K

物性

構造計算による物性

XLogP: 2.5
極性表面積: 23.8 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: 10
形式電荷: 0
複雑度: 139

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP2.47

Vapor Pressure0.01 [mmHg]

Physical DescriptionWhite to light yellow solid with a pungent odor; mp = 28-31 deg C; [Alfa Aesar MSDS]

Collision Cross Section130.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8051708]

物理化学的性質

融点: 25 · 25-28 °C(lit.)
沸点: 265 · 265-267 °C(lit.)
比重(密度): 1.19 g/mL · 1.19 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.543
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.3 g/l · 0.3g/l
外見: 融解後の液体
色: 無色透明～黄色
BRN: 971171 · 971171
InChI: 1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey: IVYMIRMKXZAHRV-UHFFFAOYSA-N
SMILES: Clc1ccc(CC#N)cc1
CAS データベース: 140 · 140-53-4(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzeneacetonitrile, 4-chloro-(140-53-4)
EPAの化学物質情報: 4 · Benzeneacetonitrile, 4-chloro- (140-53-4)

化学的性質

化学的特性clear colorless to yellowish liquid after melting. Soluble in acetone and ethanol.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzeneacetonitrile, 4-chloro-

4-Chlorobenzyl cyanide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes convulsions and dyspnea in dermal lethal-dose studies of rabbits; Causes ataxia, dyspnea, and decreased body temperature in oral lethal-dose studies of rats; [RTECS] A skin, respiratory tract, and strong eye irritant; Highly toxic by ingestion; Toxic by inhalation and skin absorption; [Alfa Aesar MSDS] See 2-Chlorobenzonitrile.

Hazard Classes and CategoriesAcute Tox. 2 (20%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AL8250000
ridadr: UN 2811 6.1/PG 3
hs_code: 29269095
risk_code: 23/24/25-36/37/38
化審法: (3)-1784
hazard_code: T,Xi
hazard_note: Irritant/Toxic
safety_code: 26-36/37/39-45-28B
hazard_class: 6.1
packing_group: II
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetonitrile, 4-chloro-: INACTIVE

応用分野 · 1 件

使用4-Chlorobenzyl cyanide is an intermediate for the preparation of 3-methyl-2-(4-chlorophenyl)butyric acid, which can be used to prepare pyrethroid insecticides such as fenvalerate and deltamethrin, and can be used in medicine Industrial preparation of pyrimethamine.

調製方法 · 1 件

製造方法4-Chlorobenzyl cyanide is obtained by the reaction of 4-Chlorobenzyl chloride with sodium cyanide. Add 4-Chlorobenzyl chloride and Benzyldodecyldimethylammonium bromide into the reaction pot, heat to 100°C, slowly add sodium cyanide aqueous solution, and react at 100-104°C for 5h (add sodium cyanide for 3h, keep warm for 2h). Then add water to dissolve sodium chloride, and separate the water layer to obtain the crude benzyl chloride cyanide, which is distilled under reduced pressure to collect 160 (2.66kPa) fractions to obtain the finished product of 4-Chlorobenzyl cyanide. The yield is above 81%.

上流・下流製品情報

上流原料

シアン化ナトリウムベンジルジメチルドデシルアミニウム·ブロミド 4-クロロベンジルクロリド 4-クロロトルエン (1mg/mlメタノール溶液) [水質分析用]Benzene, 1-chloro-4-[(methoxymethoxy)methyl]-シアナミド 2-(4-クロロフェニル)エタナールテトラブチルアミニウム·シアニド塩酸ヒドロキシルアミン

下流製品

4-クロロ-α-(1-メチルエチル)ベンゼンアセトニトリル 2-(4-クロロフェニル)イソ吉草酸 2-(4-クロロフェニル)ヘキサンニトリル 2-(4-クロロフェニル)-2-(1H-1,2,4-トリアゾール-1-イルメチル)ヘキサンニトリル 2-(4-Chloro-phenyl)-ethanesulfonyl chloride シブトラミン VALERATE 4-ヒドロキシフェニルアセトアミドフェンバレレート brofenvalerate ペルメトリンピリメサミン

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

Syntechem Co.,Ltd[email protected]

補足説明

定義ChEBI: 4-Chlorobenzyl cyanide is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.

4-クロロベンジルシアニド

基本情報

概要