N-벤질-2-클로로아세트아미드

N-Benzyl-2-chloroacetamide

HCID 96233CAS 2564-06-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(CCl)NCc1ccccc1
InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N
분자식: C9H10ClNO
평균 분자량: 183.63 g/mol
단동위원소 질량: 183.04509162

이름 및 식별자

우선 이름: N-Benzyl-2-chloroacetamide
IUPAC: N-benzyl-2-chloroacetamide
현지명: N-벤질-2-클로로아세트아미드
영어명: N-Benzyl-2-chloroacetamide
분자식: C9H10ClNO
분자량: 183.63

이름 및 동의어

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

이름 더 보기

N-벤질-2-클로로아세트아미드NSC60743AKOS B029210ZINC00028344A2573/0109715531995_ALDRICHEnamine_005418

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 143

물리화학적 성질

녹는점: 93 · 93-96 °C (lit.)
끓는 점: 367.5 · 367.5±35.0 °C(Predicted)
밀도: 1.1661 g/cm3 · 1.1661 g/cm3
저장 조건: 2 · Storage temp. 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.25 · 14.25±0.46(Predicted)
색상: 페일베이지
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

wgk: 3
rtecs: AB4546570
HS 번호: 2924297099
hazard_code: Xi
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-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.

일반 설명2-Chloro-N-benzylacetamide can be prepared by reacting benzylamine and chloroacetylchloride.