2-Amino-5-chlorobenzonitrile (HCID 80019)

概要

structure in first source

名称と識別子

優先名称: 2-Amino-5-chlorobenzonitrile
IUPAC: 2-amino-5-chlorobenzonitrile
現地名: 2-アミノ-5-クロロベンゾニトリル
英語名: 2-Amino-5-chlorobenzonitrile
分子式: C7H5ClN2
分子量: 152.58

名称と別名

2-Amino-5-chlorobenzonitrile5922-60-1Benzonitrile, 2-amino-5-chloro-GY0X0082QBDTXSID4022234RefChem:464565DTXCID102234227-651-55-ChloroanthranilonitrileAnthranilonitrile, 5-chloro-2-Amino-5-chloro-benzonitrileMFCD00017106

名称をさらに表示

2-アミノ-5-クロロベンゾニトリル5-クロロ-2-アミノベンゾニトリル5-クロロアントラニロニトリル2-アミノ-5-クロロベンゾニトリル塩化物ACBNTIMTEC-BB SBB0040505-Chloro-2-aminobenzonitrile2-amino-5-chloro-benzonitrilAMINO(2-) 5-CHLORO-BENZONITRILE1-CYANO-2-AMINO-5-CHLOROBENZENE

4-Chloro-2-cyanoaniline2-Cyano-4-chloroanilineEINECS 227-651-52-amino-5-chlorobenzenecarbonitrile6-Amino-3-chlorobenzonitrile2-Amino-5-chlorobenzonitrile, 98%GEO-00097STK802208

データベース識別子

CAS: 5922-60-1
PubChem CID: 80019
DTXSID: DTXSID4022234
UNII: GY0X0082QB
EC Number: 227-651-5
Nikkaji: J223.886A

物性

構造計算による物性

XLogP: 2.6
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 96 · 96-99 °C (lit.)
沸点: 132 · 132-135 °C/0.5 mmHg (lit.)
比重(密度): 1.2763 · 1.2763 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、DMSO（微量）
酸解離定数(Pka): 1.18 · 1.18±0.10(Predicted)
外見: 結晶針
色: ホワイトからライトベージュ
InChI: 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N
SMILES: Nc1ccc(Cl)cc1C#N
CAS データベース: 5922 · 5922-60-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzonitrile, 2-amino-5-chloro- (5922-60-1)

化学的性質

化学的特性white to light beige crystalline needles

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (14%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (14%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzonitrile, 2-amino-5-chloro-: ACTIVE

応用分野

使用2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.

一般的な説明The vibrational spectra of 2-amino-5-chlorobenzonitrile was studied using density functinal theory.

調製方法 · 1 件

製造方法Synthesis of 2-amino-5-chlorobenzonitrile is reported in the literature by two methods. The first method involves synthesis from 2-aminobenzonitrile, N-chlorosuccinimide an d acetonitrile. The second method involves synthesis from 5-chloroisatin-β-oxime and bis(2-ethylhexyl)phthalate. Both the methods are not feasible commercially as far as the cost and availability of raw materials are concerned.