2-アミノ-4-クロロベンゾニトリル

Benzonitrile, 2-amino-4-chloro-

HCID 170059

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 38487-86-4
標準SMILES: N#Cc1ccc(Cl)cc1N
InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N
分子式: C7H5ClN2
平均分子量: 152.58 g/mol
単同位体質量: 152.01412584

名称と識別子

優先名称: Benzonitrile, 2-amino-4-chloro-
IUPAC: 2-amino-4-chlorobenzonitrile
現地名: 2-アミノ-4-クロロベンゾニトリル
英語名: 2-Amino-4-chlorobenzonitrile
分子式: C7H5ClN2
分子量: 152.58

名称と別名

2-Amino-4-chlorobenzonitrile38487-86-4Benzonitrile, 2-amino-4-chloro-5-Chloro-2-cyanoanilineEINECS 253-967-8DTXSID0068109RefChem:566197DTXCID0039518253-967-84-chloro-2-aminobenzonitrile4-ChloroanthranilonitrileMFCD00035927

名称をさらに表示

2-アミノ-4-クロロベンゾニトリル4-クロロ-2-アミノベンゾニトリル2-アミノ-4-クロロベンゾニトリル塩化物２アミノ４クロルベンゾニトリル4-クロロアントラニロニトリル5-クロロ-2-シアノアニリン2-amino-4-chloro-benzonitrilBenzonitrile,2-amino-4-chloro-2-Amino-4-chlorobenzonitrile >2-azanyl-4-chloro-benzenecarbonitrile2-AMINO-4-CHLOROBENZONITRILE PURUM 97%38487-86-4 2-Amino-4-chlorobenzonitrile

2-Amino-4-chloro-benzonitrile2-amino-4-chlorobenzenecarbonitrile2-azanyl-4-chloranyl-benzenecarbonitrile2-amino-4-chloroberizonitrileBIDD:GT0102SCHEMBL166558SCHEMBL4053667SCHEMBL28119038

データベース識別子

CAS: 38487-86-4
PubChem CID: 170059
DTXSID: DTXSID0068109
EC Number: 253-967-8
Nikkaji: J294.678E

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: 157 · 157-162 °C(lit.)
沸点: 305.8 · 305.8±27.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: RT, protect from light
酸解離定数(Pka): 0.76 · 0.76±0.10(Predicted)
外見: powder to crystal
色: Light orange to Yellow to Green
BRN: 2085559 · 2085559
InChI: 1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N
SMILES: Nc1cc(Cl)ccc1C#N
CAS データベース: 38487 · 38487-86-4(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzonitrile, 2-amino-4-chloro- (38487-86-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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 47 reports by companies from 7 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 (10.6%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 3439
hs_code: 2926907090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye 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-4-chloro-: INACTIVE

応用分野 · 2 件

使用2-Amino-4-chlorobenzonitrile may be used in the preparation of the following:6-chloro-4-(1-diethylamino-4-pentylamino)-2-(p-methoxyphenyl)-quinazoline dihydrochloride7-chloro-4-(1-diethylamino-4-pentylamino)-2-(p-methoxyphenyl)-quinazoline dihydrochloride4,7-dichloro-2-(2-methylprop-1-enyl)-6-nitroquinazoline6-chlorotacrineN-(2-chloro-5-cyanophenyl)-4,4,4-trifluorobutanamide

一般的な説明2-Amino-4-chlorobenzonitrile (2A4CBN) is a benzonitrile derivative. A study of the molecular structure, vibrational spectra and NBO analysis of 2A4CBN has been undertaken. Transformation of 2A4CBN into quinazoline-2,4(1H,3H)-diones at atmospheric pressure of CO2 in the presence of monomeric tungstate, TBA2[WO4] (TBA = tetra-n-butylammonium) has been reported.