N-ベンジル-2-クロロアセトアミド

N-Benzyl-2-chloroacetamide

HCID 96233CAS 2564-06-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(CCl)NCc1ccccc1
InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N
分子式: C9H10ClNO
平均分子量: 183.63 g/mol
単同位体質量: 183.04509162

名称と識別子

優先名称: N-Benzyl-2-chloroacetamide
IUPAC: N-benzyl-2-chloroacetamide
現地名: N-ベンジル-2-クロロアセトアミド
英語名: N-Benzyl-2-chloroacetamide
分子式: C9H10ClNO
分子量: 183.63

名称と別名

N-Benzyl-2-chloroacetamide2564-06-9N-BenzylchloroacetamideN-ChloroacetylbenzylamineN1-Benzyl-2-chloroacetamideCCRIS 1828NSC 60743BRN 2091813AI3-23530DTXSID901803254-12-00-02230 (Beilstein Handbook Reference)RefChem:162933

名称をさらに表示

(クロロアセチルアミノメチル)ベンゼンN-ベンジル-2-クロロアセトアミドN-ベンジルクロロアセトアミド2-クロロ-N-ベンジルアセトアミドNSC60743AKOS B029210ZINC00028344A2573/0109715531995_ALDRICHEnamine_005418

DTXCID00102816813-125-8SRAXAXHQMCQHSH-UHFFFAOYSA-N2-Chloro-N-benzylacetamideAcetamide, 2-chloro-N-(phenylmethyl)-2-Chloro-N-(phenylmethyl)acetamideMFCD00084929N-(Chloroacetyl)benzylamine

データベース識別子

CAS: 2564-06-9
PubChem CID: 96233
DTXSID: DTXSID90180325
ChEMBL: CHEMBL3244845
UNII: M5UFZ99J55
EC Number: 813-125-8
Nikkaji: J443.955D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 143

物理化学的性質

融点: 93 · 93-96 °C (lit.)
沸点: 367.5 · 367.5±35.0 °C(Predicted)
比重(密度): 1.1661 g/cm3 · 1.1661 g/cm3
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 14.25 · 14.25±0.46(Predicted)
色: Pale Beige
InChI: 1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N
SMILES: ClCC(=O)NCc1ccccc1
CAS データベース: 2564 · 2564-06-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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. 4 (33.3%)

安全データ

wgk: 3
rtecs: AB4546570
hs_code: 2924297099
hazard_code: Xi
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

使用2-Chloro-N-benzylacetamide may be used in the preparation of: 2-[4-(Aryl substituted) piperazin-1-yl]-N-benzylacetamides by reacting with corresponding arylpiperazines.N-Methylacetamide and N-benzylacetamide by reacting with di-tert-butyl 1,4,7-triazacyclononane-1,4-diacetate.bis[N-Benzyl-2-(quinolin-8-yl-oxy)acetamide] monohydrate by reacting with 8-hydroxyquinoline.N-Benzyl-2-(1H-imidazol-1-yl)acetamide by reacting with imidazole.

一般的な説明2-Chloro-N-benzylacetamide can be prepared by reacting benzylamine and chloroacetylchloride.