CAS 623-03-0 4-Chlorobenzonitrile (HCID 12163)

概要

4-Chlorobenzonitrile is a nitrile and a member of benzenes.

名称と識別子

優先名称: 4-Chlorobenzonitrile
IUPAC: 4-chlorobenzonitrile
現地名: 4-クロロベンゾニトリル
英語名: 4-Chlorobenzonitrile
分子式: C7H4ClN
分子量: 137.57

名称と別名

4-CHLOROBENZONITRILE623-03-0p-ChlorobenzonitrileBenzonitrile, 4-chloro-p-CyanochlorobenzeneBenzonitrile, p-chloro-Nitril kyseliny p-chlorbenzoove1-chloro-4-cyanobenzenep-ChlorocyanobenzeneNSC 6111DTXSID80447031-cyano-4-chlorobenzene

名称をさらに表示

4-クロロベンゾニトリル-4-クロロベンゾニトリル1-クロロ-4-シアノベンゼン4-クロロベンゼンカルボニトリル1-シアノ-4-クロロベンゼンp-クロロベンゾニトリル4-クロロベンゾニトリル塩化物ｐクロロベンゾニトリルP‐クロロベンゾニトリルPCBNChlorobenzonitrileAKOS B004081p-ChlorbenzonitrilP-CHLORBENZONITRILEp-Chlorotolunitrile4-Chlorocyanobenzene4-chloro-benzonitril

UNII-4Z0HGP3A8ANSC-6111EINECS 210-765-44Z0HGP3A8ANitril kyseliny p-chlorbenzoove [Czech]AI3-004924-Chlorobenzoic acid nitrile4-CYANOPHENYL CHLORID

データベース識別子

CAS: 623-03-0
PubChem CID: 12163
DTXSID: DTXSID8044703
ChEMBL: CHEMBL3188114
ChEBI: CHEBI:194693
UNII: 4Z0HGP3A8A
EC Number: 210-765-4
Nikkaji: J42.015H

物性

構造計算による物性

XLogP: 2.6
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: 0
重原子数: 9
形式電荷: 0
複雑度: 127

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.24

Vapor Pressure0.11 [mmHg]

Physical Description · 2 件

CBI

White crystalline powder; Slightly soluble in water; [MSDSonline]

物理化学的性質

融点: 90 · 90-93 °C(lit.)
沸点: 223 °C · 223 °C(lit.)
比重(密度): 1 · 1,2 g/cm3
蒸気圧: 6.67 hPa · 6.67hPa at 80.4℃
屈折率: 1.453 · 1.4530 (estimate)
闪点: 108 °C · 108 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.245 g/l · 0.245g/l 実質的に不溶
外見: フレークまたはチャンク
色: 白から黄色
水溶解度: 不溶性
BRN: 1072122 · 1072122
Henry's Law Constant: 2.5 · 2.5×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N
LogP: 2.47 at · 2.47 at 20℃
CAS データベース: 623 · 623-03-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Chlorobenzoic acid nitrile(623-03-0)
EPAの化学物質情報: 4 · 4-Chlorobenzonitrile (623-03-0)

化学的性質 · 1 件

化学的特性4-Chlorobenzonitrile [623-03-0], 4- chloro-1-cyanobenzene, Cl – C6H4 – CN, Mr 137.6, mp 97℃, forms colorless crystals that can be sublimed. The compound is steam volatile, readily soluble in organic solvents, and only sparingly soluble in water. 4-Chlorobenzonitrile is produced industrially by the ammoxidation of 4-chlorotoluene. It is used in the synthesis of a red pigment for plastics.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, 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 199 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzonitrile, 4-chloro-

Benzonitrile, 4-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-chloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 07-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13585

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

Hazards SummaryAn irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: DI2800000
ridadr: 3439
hs_code: 29269095
risk_code: 20/22-36/37/38
化審法: (3)-1785
hazard_code: Xn
hazard_note: Harmful
safety_code: 23-26-36
hazard_class: 6.1(b)
packing_group: III
毒劇物取締法: 劇物

化学と産業

用途と製造

UsesUsed to make a red pigment for plastics; [Ullmann]

U.S. Production2023: 500,000 - <1,000,000 lb

Consumer UsesPigment

Industry UsesPigment

General Manufacturing Information · 2 件

Synthetic Dye and Pigment Manufacturing

Benzonitrile, 4-chloro-: ACTIVE

応用分野

用途有機合成原料。

使用4-Chlorobenzonitrile is used to prepare a red pigment for plastics. It is also used in the preparation of amides in organic synthesis. Further, it is used as an intermediate of dye and active pharmaceutical ingredients.

上流・下流製品情報

上流原料

4-クロロ安息香酸尿素

下流製品

4-クロロ-α-(1-オキソプロピル)ベンゼンアセトニトリル 4-(1-ピペラジニル)ベンゾニトリル 4-クロロベンズアミジン塩酸塩 4-クロロベンズアミジンよう化水素酸塩 4,4'-ジカルボキシジフェニルエーテル 4-Chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile ピグメントレッド254 4-ブトキシベンゾニトリル 3-(4-シアノフェニル)-3-オキソプロピオン酸エチル tert-Butyl 4-cyanophenylcarbamate 4-Cyanothiophenol 4-エトキシベンゾニトリル

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化合物ノート

読み込み中…

4-クロロベンゾニトリル

基本情報

概要