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p-Nitroacetophenone

HCID 7487
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
100-19-6
표준 SMILES
CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N
분자식
C8H7NO3
평균 분자량
165.15 g/mol
단동위원소 질량
165.04259309

개요

P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)

이름 및 식별자

우선 이름
p-Nitroacetophenone
IUPAC
1-(4-nitrophenyl)ethanone
영어명
4-Nitroacetophenone
분자식
C8H7NO3
분자량
165.15

이름 및 동의어

4'-Nitroacetophenone100-19-6p-Nitroacetophenone1-(4-Nitrophenyl)ethanone4-NITROACETOPHENONEp-AcetylnitrobenzeneEthanone, 1-(4-nitrophenyl)-p-Nitrophenyl methyl ketoneParanitroacetophenonePNAPAcetophenone, 4'-nitro-Methyl-p-nitrophenyl ketone
이름 더 보기
1-(4-NITROPHENYL)ETHAN-1-ONENitroacetophenoneNSC 41590Bromo-2’AURORA KA-7140AKOS BBS-00003219p-Nitroacetophenon
4-Acetylnitrobenzene1-Acetyl-4-nitrobenzeneDTXSID10257244-nitrophenyl methyl ketoneMethyl 4-nitrophenyl ketone4FM2J8HQ27NSC-41590DTXCID105724

데이터베이스 식별자

CAS
100-19-6
PubChem CID
7487
DTXSID
DTXSID1025724
ChEMBL
CHEMBL167997
ChEBI
CHEBI:28735
UNII
4FM2J8HQ27
EC Number
202-827-4
Nikkaji
J803F

물성

구조 계산 물성

XLogP
1.5
극성 표면적
62.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
12
형식 전하
0
복잡도
189

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesChemical shift
LogP1.61
Boiling Point396 °F at 760 mmHg (NTP, 1992)
Melting Point176 to 180 °F (NTP, 1992)
Vapor Pressure0.0024 [mmHg]
Physical Description · 2건

P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)

Yellow solid; [CAMEO] Yellow chips or crystals; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
75 · 75-78 °C(lit.)
끓는 점
202 °C · 202 °C(lit.)
밀도
1.345 · 1.3450 (rough estimate)
굴절률
1.5468 · 1.5468 (estimate)
인화점
201 · 201-202°C
저장 조건

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information4'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards SummaryAn irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Acetophenone (causes acute solvent syndrome) and Nitrobenzene (causes primary methemoglobinemia).
Reactive GroupKetones
Reactivity Profile · 1건

A nitrated ketone. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationDrugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.
응용 분야 · 2건

용도4''-Nitroacetophenone is used as a reagent in the synthesis of 4-Nitroacetophenone thiosemicarbazone derivatives and their copper(II) complexes which have potential anti-trypanosomal activity in vitro. Also used as a reagent in the synthesis of (R)-(4-Nitrophenyl)oxirane (N504430) and (S)-(4-Nitrophenyl)oxirane (N504435).

일반 설명P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)

제조 방법 · 1건

In the presence of catalyst cobalt stearate, p-nitroethylbenzene is oxidized to synthesize 4-nitroacetophenone with air at 140-150°C and 0.2MPa pressure. The reaction product is washed with water, neutralized, centrifugally dehydrated, and dried to obtain a finished product.

상·하류 제품 정보

상류 원료

p-니트로벤조일클로라이드에틸벤젠코발트 스테아르산염4-Nitroethylbenzene p-Nitroethylbenzene2-Ethylnitrobenzene질산수산화나트륨

관련 반응

88건
반응 기록 만들기
HRID 13482 반응식
HRID 13482반응물로uspto-grants-2010_06
HRID 28914 반응식
HRID 28914반응물로uspto-grants-2008_09
HRID 32468 반응식
HRID 32468반응물로uspto-grants-2008_09
HRID 32488 반응식
HRID 32488반응물로uspto-grants-2008_09
HRID 45664 반응식
HRID 45664반응물로uspto-grants-2013_09
HRID 89181 반응식
HRID 89181반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 151197 반응식
HRID 151197반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 227604 반응식
HRID 227604반응물로uspto-grants-2009_07
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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새 노트새 반응견적 요청하기
Sealed in dry,Room Temperature
물리적 상태
결정성 분말
색상
노란색
수용성
물에 불용성.
BRN
607777 · 607777
InChI
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
InChIKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N
SMILES
C(=O)(C1=CC=C([N+]([O-])=O)C=C1)C
NIST
4 · Acetophenone, 4'-nitro-(100-19-6)
EPA
4 · 4-Nitroacetophenone (100-19-6)

화학적 성질

The pure product is pale yellow crystal or needle crystal. Soluble in hot ethanol, ether and benzene, insoluble in water. 4-Nitroacetophenone is the raw material for the manufacture of synthomycin and chloramphenicol.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
rtecs
AM9627000
HS 번호
29147090
risk_code
36-22
hazard_code
Xn
safety_code
22-24/25
위험 참고 사항
Harmful
스토리지 클래스
11 - Combustible Solids
황산

하류 제품

3-(4-니트로-페닐)-이속사졸-5-일라민A-브로모-4-니트로아세토페논헥사민DL-THREO-2-ACETAMIDO-L-(4-니트로페닐)-L,3-프로판디올5-(4-니트로페닐)-2H-피라졸-3-일라민클렌부테롤4-(1,2,3-Thiadiazol-4-yl)aniline4-(4-니트로페닐)-1,2,3-티아디아졸염화암페니콜다이에톡시메테인2-Ethylnitrobenzene4-아미노-알파-tert-부틸아민-3,5-디클로로아세토페논4'-Aminobutyrophenonep-아미노아세트페논N-[1-(히드록시메틸)-2-(4-니트로페닐)-2-옥소에틸]아세트아미드FGH-100192-메틸-2-(4-니트로페닐)-2-프로판올

추가 설명

정의ChEBI: 4-nitroacetophenone is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.