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1-(2-아미노페닐)에타논

2'-Aminoacetophenone

HCID 11086
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인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
27941-88-4
표준 SMILES
CC(=O)c1ccccc1N
InChIKey
GTDQGKWDWVUKTI-UHFFFAOYSA-N
분자식
C8H9NO
평균 분자량
135.16 g/mol
단동위원소 질량
135.06841391

개요

O-aminoacetophenone is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a member of acetophenones and a substituted aniline.

이름 및 식별자

우선 이름
2'-Aminoacetophenone
IUPAC
1-(2-aminophenyl)ethanone
현지명
1-(2-아미노페닐)에타논
영어명
2-Aminoacetophenone
분자식
C8H9NO
분자량
135.16

이름 및 동의어

2'-Aminoacetophenone551-93-91-(2-Aminophenyl)ethanone2-AcetylanilineO-AMINOACETOPHENONEo-Acetylaniline1-(2-Aminophenyl)Ethan-1-Oneo-Aminoacetylbenzene1-Acetyl-2-aminobenzeneAcetophenone, 2'-amino-Ethanone, 1-(2-aminophenyl)-ortho-aminoacetophenone
이름 더 보기
1-(2-아미노페닐)에타논FEMA 39062-AMINO-1-PHENYLETHANONE1-(2-aminophenyl)-ethanone2’-amino-acetophenon1-(2-aminophenyl)-ethanon
2-acetylphenylamineDTXSID4052213NSC-882069Y77091BCDTXCID6030784FEMA NO. 3906CHEBI:91110RefChem:855192

데이터베이스 식별자

CAS
27941-88-4、551-93-9
PubChem CID
11086
DTXSID
DTXSID4052213
ChEMBL
CHEMBL2251601
ChEBI
CHEBI:91110
UNII
69Y77091BC
EC Number
209-002-8
Nikkaji
J2.651D

물성

구조 계산 물성보충 중

XLogP
1.6
극성 표면적
43.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
10
형식 전하
0
복잡도
133

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.63
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.115-1.121
Flavoring AgentsEU Flavoring substances
Color/Form · 2건

YELLOW OILY LIQUID

YELLOW CRYSTALS

Solubility · 4건

PRACTICALLY INSOL IN WATER; SOL IN ALC

SOL IN ETHER

Soluble in fats, acetone; Very slightly soluble in water

Soluble (in ethanol)

Boiling Point · 3건

BP 250-252 °C @ 760 MM HG (SOME DECOMP)

85.00 to 90.00 °C. @ 0.50 mm Hg

85-90 °C (0.5 mm Hg)

Melting Point · 2건

20 °C

20 °C

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 56.9% (78 of 137) of all reports.

Warning

H302 (13.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 137 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Ethanone, 1-(2-aminophenyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 15-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20816

Ethanone, 1-(2-aminophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; May induce methemoglobinemia; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (13.9%)

안전 및 보호

Disposal Methods · 2건

The following wastewater treatment technologies have been investigated for acetophenone: concentration process: activated carbon. /Acetophenone/

The following wastewater treatment technologies have been investigated for acetophenone: concentration process: resin adsorption. /Acetophenone/

독성 정보

화학 및 산업

약리 정보

Metabolism/Metabolites · 3건

YIELDS 2-CARBOXAMIDO-4-METHYLQUINAZOLINE, 2-HYDROXYMETHYL-4-METHYLQUINAZOLINE, & 4-METHYLQUINAZOLINE IN PSEUDOMONAS. /FROM TABLE/

2-AMINO-3-HYDROXYACETOPHENONE WAS ISOLATED FROM URINE OF RATS GIVEN 15 MG 2-AMINOACETOPHENONE/KG/DAY FOR 4 DAYS & FROM THE SUPERNATANT OF CULTURES OF RAT LIVER MICROSOMES INCUBATED WITH 2-AMINOACETOPHENONE FOR 2 HR AT 37 °C.

IN CELL-FREE EXTRACTS OF BACILLUS SUBTILIS, 2'-AMINOACETOPHENONE WAS UTILIZED AS RAPIDLY AS AMINOACETONE.

Cellular LocationsCytoplasm

용도 및 제조

Methods of ManufacturingPREPN OF O- ISOMERS
Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationEthanone, 1-(2-aminophenyl)-: ACTIVE
응용 분야 · 3건

출처Reported present in chestnut honey (>154 ppb)*; green tea and wine (0.7 to 12.8 μg/L).

용도2′-Aminoacetophenone may be used as an analytical standard for the determination of the analyte in livestock particulate matter, and grape-derived beverages by gas chromatography-mass spectrometry-olfactometry (GC-MS-O) and GC-MS, respectively.

일반 설명2′-Aminoacetophenone is one of the key volatile flavor components of masa corn flour products. It is also reported to be responsible for the grape-like odor in culture media growing Pseudomonas aeruginosa.

제조 방법

Synthesis of 2-Aminoacetophenone by reaction of methyl lithium with Isatoic anhydride in an anhydrous or nearly anhydrous solvent at a reaction temperature of -50°C or less.

관련 반응

65건
반응 기록 만들기
HRID 52511 반응식
HRID 52511반응물로uspto-grants-1997_04
HRID 76995 반응식
HRID 76995반응물로uspto-grants-2014_09
HRID 117657 반응식
HRID 117657반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 161833 반응식
HRID 161833반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 179418 반응식
HRID 179418반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 192260 반응식
HRID 192260반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 298372 반응식
HRID 298372반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 364925 반응식
HRID 364925반응물로uspto-grants-1986_08
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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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Vapor Pressure0.00989 [mmHg]
Refractive Index · 2건

INDEX OF REFRACTION: 1.6160 @ 20 °C/D; MAX ABSORPTION (ALC): 226 NM (LOG E= 4.32), 254 NM (LOG E= 3.75), 359 NM (LOG E= 3.64)

1.612-1.619

물리화학적 성질

녹는점
20 °C · 20 °C
끓는 점
85 · 85-90 °C0.5 mm Hg(lit.)
밀도
1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.614(lit.)
FEMA
3906 · 3906 | 2-AMINOACETOPHENONE
인화점
230 °F · >230 °F
저장 조건
2 · 2-8°C
용해도
디클로로메탄(적게), DMSO, 메탄올(약간)에 용해됨
산도 계수 (pKa)
2.31 · 2.31±0.10(Predicted)
물리적 상태
액체
색상
노란색에서 황갈색
냄새
포도 달콤한
생물학적 소스
synthetic
냄새 유형
포도
JECFA Number
2043 · 2043
Merck
14 · 14,413
BRN
386122 · 386122
주요 응용
향료 및 향
InChI
1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
InChIKey
GTDQGKWDWVUKTI-UHFFFAOYSA-N
SMILES
CC(=O)c1ccccc1N
LogP
1.63 · 1.63
NIST
1 · Ethanone, 1-(2-aminophenyl)-(551-93-9)
EPA
1 · Ethanone, 1-(2-aminophenyl)- (551-93-9)
화학적 성질 · 1건

2-Aminoacetophenone, also known as o-aminoacetophenone or 2-AA, is a yellow to yellow-brown liquid that has a grape-like odor. Aminoacetophenone is a pheromone produced by virgin honeybee queens and released in feces. The pheromone repels and is used to terminate agonistic interactions between queens and workers. A grape-like odor of 2-aminoacetophenone is of diagnostic importance in detecting the growth of Pseudomonas aeruginosa in culture and in burn wounds.

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Non-Human Toxicity Excerpts · 1건

Methyl anthranilate is an effective bird repellent at concentrations of 1.0% (g/g). Ortho-aminoacetophenone has an odor similar to that of methyl anthranilate and is chemically (structurally) similar. Coincidentally, ortho-aminoacetophenone is present in the scent gland secretions of mustelid species that prey on birds. For these reasons, ... the bird repellency of this material and 3 isomers to European starlings (Sturnus vulgaris) /were tested/. Ortho-aminoacetophenone was repellent at concentrations 0.01% in both choice and no-choice feeding tests. The other structural isomers (meta-,para-, alpha-) were less effective. Chemically, the results suggest that hydrogen-bonded ring structure formation and basicity predict bird repellent activity.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AM5775000
HS 번호
29223990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25-37/39
기존화학 물질
KE-01548
위험 참고 사항
Irritant
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
10 - Combustible liquids
유해 물질 데이터
551-93-9(Hazardous Substances Data)

상·하류 제품 정보

상류 원료

메틸리튬아이사토산 무수물

하류 제품

에틸2,4-디메틸퀴놀린-3-카르복실레이트에틸2-(클로로메틸)-4-메틸퀴놀린-3-카르복실산염염산염2-클로로-4-메틸퀴놀린-3-탄소니트릴4-메틸-2-(1H-PYRROL-2-YL)퀴놀린2-아미노-4-메틸-퀴놀린-3-탄소니트릴1H-인돌-2-카르보니트릴,3-메틸-(2,4-디메틸퀴놀린-3-일)아세트산염산염에틸3-메틸-2-인돌카르복실레이트메틸2-(클로로메틸)-4-메틸퀴놀린-3-카르복실산염염산염3-메틸-1H-인다졸-5-아민2-Ethyl-4-methylquinoline-3-carboxylic acid2-Aminophenylacetic acid9-Methylacridine2,4-Dimethylquinoline-3-carboxylic acid1-(2,4-Dimethylquinolin-3-yl)ethanone hydrochloride3-클로로-2-(클로로메틸)-4-메틸퀴놀린염화물1-(2-Aminophenyl)-3-(2-chlorophenyl)propan-1-one2-(3,4-Dimethoxyphenyl)-2,3-dihydroquinolin-4(1H)-one3-Quinolinecarboxylic acid, 2-ethyl-4-methyl-4-클로로-2-(p-톨릴)퀴놀린-1(2H)-카브알데히드2-(3-Fluoro-phenyl)-2,3-dihydro-1H-quinolin-4-one

추가 설명

정의ChEBI: 2-Aminoacetophenone is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group.