2-Chlorobenzonitrile (HCID 13391)

概要

structure in first source

名称と識別子

優先名称: 2-Chlorobenzonitrile
IUPAC: 2-chlorobenzonitrile
現地名: 2-クロロベンゾニトリル
英語名: 2-Chlorobenzonitrile
分子式: C7H4ClN
分子量: 137.57

名称と別名

2-Chlorobenzonitrile873-32-5Benzonitrile, 2-chloro-DTXSID5052593NSC-8438C8Z5NE7QXJDTXCID2031166RefChem:470388212-836-5O-CHLOROBENZONITRILEo-Chlorocyanobenzeneo-Cyanochlorobenzene

名称をさらに表示

2-クロロベンゾニトリルo-クロロベンゾニトリル1-クロロ-2-シアノベンゼンoクロロベンゾニトリル2-クロロベンゾニトリル塩化物2-Cl-PhCN2-ChlorobenzonorobenzonitriLO-chloronitrileISOLEUCINE, L-(P)2-Chlorbenzonitrilo-Chlorotolunitrile

Benzonitrile, o-chloro-o-Chlorbenzonitril2-chloro-benzonitrileChlorobenzonitrileOCBNNitril kyseliny o-chlorbenzooveMFCD000017792-chlorobenzenecarbonitrile

データベース識別子

CAS: 61593-47-3、873-32-5
PubChem CID: 13391
DTXSID: DTXSID5052593
ChEMBL: CHEMBL3248211
UNII: C8Z5NE7QXJ
EC Number: 212-836-5
Nikkaji: J42.016F

物性

構造計算による物性

XLogP: 2
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: 135

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesDensity

Physical DescriptionWhite crystalline powder; Slightly soluble in water; [MSDSonline]

物理化学的性質

融点: 43 · 43-46 °C(lit.)
沸点: 232 °C · 232 °C(lit.)
比重(密度): 1 · 1,18 g/cm3
屈折率: 1.453 · 1.4530 (estimate)
闪点: 227 °F · 227 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 1 g/リットル · 1g/リットル
外見: 結晶性固体
色: 白色～わずかに黄色
BRN: 1363916 · 1363916
InChI: 1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey: NHWQMJMIYICNBP-UHFFFAOYSA-N
SMILES: Clc1ccccc1C#N
CAS データベース: 873 · 873-32-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Chlorobenzoic acid nitrile(873-32-5)
EPAの化学物質情報: 2 · Benzonitrile, 2-chloro- (873-32-5)

化学的性質

化学的特性2-Chlorobenzonitrile is a light yellow to colorless crystalline powder that readily sublime.The crystals are readily soluble in organic solvents, only sparingly soluble in water, and steam volatile.

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

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

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzonitrile, 2-chloro-

Commission Regulation No 844/2012

Status: Active Update: 09-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13245

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

Hazards SummaryAn eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See NITRILES.

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

安全データ

wgk: 2
tsca: TSCA listed
rtecs: DI2625000
ridadr: 3439
hs_code: 29269095
risk_code: 21/22-36-21/22/23
化審法: (3)-1785
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 23
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

UsesUsed as an intermediate in the production of azo dyes; [Ullmann]

General Manufacturing InformationBenzonitrile, 2-chloro-: ACTIVE

応用分野 · 1 件

使用2-Chlorobenzonitrile is an activated aryl chloride that is commonly used in reactions that involve the Palladium-catalyzed direct arylation of heteroaromatics (e.g. 3-aminopicolinic acid [A627800]). 2-Chlorobenzonitrile and its substituted derivatives (e.g. 2,3-dichloro-6-nitrobenzonitrile [2112-22-3]) also have potential anti-inflammatory properties.

調製方法 · 2 件

製造方法2-chlorobenzonitrile is obtained by the reaction of o-chlorobenzoic acid and urea: o-chlorobenzoic acid, sulfamic acid and urea are mixed and heated to about 140℃ and melted, then reacted vigorously under stirring, and a large amount of gas is released, and the temperature automatically rises to 220-230℃ for 2h. Then it is cooled to below 15℃, filtered, and the solids obtained are washed with 3% ammonia and water to neutral, then dried and the finished products are obtained.

純化方法Crystallise the nitrile to a constant melting point from *benzene/pet ether (b 40-60o). [Beilstein 9 IV 965.]

上流・下流製品情報

上流原料

スルファミン酸 2-クロロ安息香酸

下流製品

2-クロロ-5-ニトロベンゾニトリル 2-フェニルベンジルアミン HYDROCHLORIDE 2-アミノ-5-ニトロベンゾニトリル N,N-bis(2-chlorobenzyl)amine 3-クロロ-1,2-ベンゾイソチアゾール 2-クロロベンジルアミン 3-(1-ピペラジニル)-1,2-ベンゾイソチアゾール 2-ピペリジノベンゾニトリル (S)-レパグリニドエチルエステル (REPAGLINIDE IMPURITY)5-(2-クロロフェニル)-1H-テトラゾール 2-クロロベンゾイルアセトニトリル塩化物 (S)-3-メチル-1-(2-ピペリジン-1-イルフェニル)ブチルアミン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

河北永泰供应链管理有限公司15130657697 15130657697 · [email protected]

2-クロロベンゾニトリル

基本情報

概要