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4'-브로모아세트아닐리드

4'-Bromoacetanilide

HCID 7683
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
103-88-8
표준 SMILES
CC(=O)Nc1ccc(Br)cc1
InChIKey
MSLICLMCQYQNPK-UHFFFAOYSA-N
분자식
C8H8BrNO
평균 분자량
214.06 g/mol
단동위원소 질량
212.97893

이름 및 식별자

우선 이름
4'-Bromoacetanilide
IUPAC
N-(4-bromophenyl)acetamide
현지명
4'-브로모아세트아닐리드
영어명
4'-Bromoacetanilide
분자식
C8H8BrNO
분자량
214.06

이름 및 동의어

4'-Bromoacetanilide103-88-84-BROMOACETANILIDEN-(4-Bromophenyl)acetamidep-BromoacetanilideBromoanilideAcetamide, N-(4-bromophenyl)-BromoantifebrinAntisepsinAsepsinN-Acetyl-4-bromoanilinep-Bromo-N-acetanilide
이름 더 보기
4'-브로모아세트아닐리드Bromoacetanilide4-BROMOACETOANILIDE4-Bromoacetanilide, 98% PSusafdo-40Bromanilide
1-Bromo-4-acetamidobenzeneAcetanilide, p-bromo-USAF DO-40Acetanilide, 4'-bromo-N-(4-Bromo-phenyl)-acetamideN-Acetyl-p-bromoanilineNSC 105442N-(p-Bromophenyl)acetamide

데이터베이스 식별자

CAS
103-88-8
PubChem CID
7683
DTXSID
DTXSID6059283
ChEMBL
CHEMBL59019
UNII
4KB44F25A3
EC Number
203-154-9
Nikkaji
J37.694I

물성

구조 계산 물성

XLogP
2.3
극성 표면적
29.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
11
형식 전하
0
복잡도
141

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.14

물리화학적 성질

녹는점
165 · 165-169 °C(lit.)
끓는 점
353.4 °C · 353.4°C (estimate)
밀도
1.72 · 1.72
굴절률
1.612 · 1.6120 (estimate)
저장 조건
30 °C · Store below +30°C.
용해도
알코올: 적당히 용해됨
물리적 상태
결정질 분말 또는 결정
산도 계수 (pKa)
14.25 · 14.25±0.70(Predicted)
색상
흰색에서 베이지색 또는 밝은 회색
수용성
불용성
Merck
14 · 14,1399
BRN
2208091 · 2208091
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
InChI
1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
InChIKey
MSLICLMCQYQNPK-UHFFFAOYSA-N

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Acetamide, N-(4-bromophenyl)-

Acetamide, N-(4-bromophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AD9625000
ridadr
2811
독성
mouse,LD50,intraperitoneal,250mg/kg (250mg/kg),National Technical Information Service. Vol. AD277-689,
HS 번호
29242998
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
포장분류
III
위험 등급
6.1(b)
기존화학 물질
KE-03702
위험 참고 사항
Irritant
스토리지 클래스
11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetamide, N-(4-bromophenyl)-: ACTIVE
응용 분야 · 1건

용도4'-Bromoacetanilide is used as an internal standard for phenylurea and the respective metabolic products in oysters. It has also been used as a reagent in the production of a new ligand to form a coordination compex between gadolinium(III) and T=titanium(IV) oxide. It was used in the synthesis of new ligand for anchoring Gd(III) chelates onto TiO2 surface.

제조 방법 · 1건

Preparation of 4'-Bromoacetanilide from Acetanilide. Principle: Aromatic compounds can be conveniently brominated by the use of brominating agent, which is normally a solution of bromine in acetic acid. Bromination of activated aromatic compounds usually give 2, 4, 6-tribromo derivatives while moderately activating group like anilide give preferably the para bromo product. Reaction: Procedure: Dissolve 0.5 g acetanilide in 0.6 ml glacial acetic acid and add 2.5 ml bromine solution in acetic acid (25% w/v). Shake the mixture for 1 h. After 1 h, pour the mixture on to crushed ice (20 g) with stirring. Filter the separated product and wash with cold water. Dry the product, record the practical yield and re-crystallize it. Re-crystallization: Dissolve the crude product in minimum amount of ethyl alcohol in a beaker by heating on a water bath. Filter the hot solution and cool the filtrate. The crystals of the product separate out. Filter, dry and record the melting point and TLC (using toluene as a solvent).

상·하류 제품 정보

상류 원료

무수초산Sodium bisulfite solution중탄산나트륨(중조)

관련 반응

56건
반응 기록 만들기
HRID 106896 반응식
HRID 106896반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 113972 반응식
HRID 113972반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 134412 반응식
HRID 134412반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 149591 반응식
HRID 149591반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 161437 반응식
HRID 161437생성물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 227873 반응식
HRID 227873반응물로uspto-grants-2009_07
HRID 252994 반응식
HRID 252994생성물로uspto-grants-2011_01
HRID 252995 반응식
HRID 252995반응물로uspto-grants-2011_01
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화합물 노트

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SMILES
CC(=O)Nc1ccc(Br)cc1
NIST
Acetamide, N-(4-bromophenyl)-(103-88-8)
EPA
Acetamide, N-(4-bromophenyl)- (103-88-8)
화학적 성질 · 1건

4'-Bromoacetanilide is a white to light beige crystalline solid with a melting point of 168°C and a relative density of 1.717. It is soluble in benzene, chloroform, and ethyl acetate, slightly soluble in alcohol and hot water, and insoluble in cold water. This compound can be prepared by brominating acetanilide and is commonly used as an intermediate in organic synthesis.

4-브로모아닐린

하류 제품

4-아세트아미도페닐아세토니트릴4-Bromo-2-nitroaniline4'-Bromo-2'-fluoroacetanilide5-브로모-2-요오도아닐린N-Acetylanthranilic acid4-Cyanophenyl isocyanate(E)-N-(4-브로모페닐)-3-페닐-2-프로펜아미드