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에탄, 2- 브로 모 -1- 페닐 -

Phenacyl bromide

HCID 6259
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
70-11-1
표준 SMILES
O=C(CBr)c1ccccc1
InChIKey
LIGACIXOYTUXAW-UHFFFAOYSA-N
분자식
C8H7BrO
평균 분자량
199.04 g/mol
단동위원소 질량
197.96802694

개요

Phenacyl bromide appears as a crystalline solid or a liquid with a sharp odor. Toxic by inhalation, ingestion and skin absorption. A severe eye irritant (a lachrymator). Used to make other chemicals.

이름 및 식별자

우선 이름
Phenacyl bromide
IUPAC
2-bromo-1-phenylethanone
현지명
에탄, 2- 브로 모 -1- 페닐 -
영어명
2-Bromoacetophenone
분자식
C8H7BrO
분자량
199.04

이름 및 동의어

2-BromoacetophenonePhenacyl bromide70-11-12-Bromo-1-phenylethanoneBromoacetophenone2-Bromo-1-Phenylethan-1-OneBromomethyl phenyl ketoneEthanone, 2-bromo-1-phenyl-omega-BromoacetophenoneALPHA-BROMOACETOPHENONEAcetophenone, 2-bromo-Stauffer 4644
이름 더 보기
에탄,2-브로모-1-페닐-α-BromoacetophenoneA-BROMOACETOPHENONE1-Phenyl-2-broMoethanone2-Bromoacetophenone ,99%NSC 9807AKOS BBS-00004003Bromoacetylbenzene-Bromoacetophenone
phenacylbromideBenzoylmethyl bromideomega-BromacetophenoneDTXSID2049426UN2645STAUFFER-4644phenyl bromomethyl ketoneNSC-9807

데이터베이스 식별자

CAS
70-11-1
PubChem CID
6259
DTXSID
DTXSID2049426
ChEMBL
CHEMBL102953
ChEBI
CHEBI:51846
UNII
754Y0U325I
EC Number
200-724-9
Nikkaji
J4.874G

물성

구조 계산 물성

XLogP
2.5
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
10
형식 전하
0
복잡도
116

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated
SpringerMaterials PropertiesChemical shift
LogP2.19
Vapor Pressure0.01 [mmHg]
Physical Description · 2건

Phenacyl bromide appears as a crystalline solid or a liquid with a sharp odor. Toxic by inhalation, ingestion and skin absorption. A severe eye irritant (a lachrymator). Used to make other chemicals.

Solid; [Merck Index] Beige crystalline solid; [Aldrich MSDS]

물리화학적 성질

녹는점
48 · 48-51 °C (lit.)
끓는 점
135 °C/18 · 135 °C/18 mmHg (lit.)
밀도
1.476 · 1.476
굴절률
1.57 · 1.5700 (estimate)
인화점
230 °F · >230 °F
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
결정 또는 분말
색상
흰색에서 진한 녹색-갈색
수용성
실질적으로 불용성
Merck
14 · 14,1402
BRN
606474 · 606474
안정성
안정적인. 강염기, 강산화제와 호환되지 않습니다. 타기 쉬운.
InChI
1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LIGACIXOYTUXAW-UHFFFAOYSA-N
SMILES
BrCC(=O)c1ccccc1
NIST
2 · Ethanone, 2-bromo-1-phenyl-(70-11-1)
EPA
2 · Ethanone, 2-bromo-1-phenyl- (70-11-1)

화학적 성질

Off white-grey green crystaline powder

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H301 (20.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Ethanone, 2-bromo-1-phenyl-

2-Bromoacetophenone: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelPoison
Fire Hazards · 2건

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2건

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

Hazards Summary · 1건

A lachrymator; A severe skin, eye, and mucous membrane irritant; [Merck Index] Slowly reacts with moisture producing hydrogen bromide; A lachrymator; Toxic by ingestion, inhalation, and skin absorption; [CAMEO] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Aldrich MSDS] See alpha-Chloroacetophenone.

DOT ID and Guide2645 153
Reactive GroupHalogenated Organic Compounds
Reactivity ProfilePHENACYL BROMIDE reacts slowly with metals causing mild corrosion.
DOT Hazard Classification · 4건

Phenacyl bromide

UN2645

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG II: the degree of danger presented by the material is medium

Air and Water ReactionsReacts slowly with moisture in air to form hydrogen bromide.
Hazard Classes and CategoriesAcute Tox. 3 (20.6%)

안전 및 보호

Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and Evacuation · 2건

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Immediate precautionary measure

Personal Protective Equipment (PPE)Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Emergency Response Planning GuidelinesSmall Fire

독성 정보

Treatment · 1건

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

Health EffectsA strong lachrymator. Inhalation, ingestion or skin contact with material may cause severe injury or death. Potentially hepatotoxic. It is not carcinogenic or mutagenic.
Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesOral (L626) ; inhalation (L626) ; dermal (L626)
Toxicity Summary · 1건

Organobromide compounds such as phenacyl bromide are strong alkylating agents. Consequently they can readily modify free thiols (cysteines) and methionine residues of the surfaces of proteins leading to the disruption of enzyme, transporter or membrane functions. One of the most probable protein targets is the TRPA1 ion channel that is expressed in sensory nerves (trigeminal nerve) of the eyes, nose, mouth and lungs. Human liver aldehyde dehydrogenase isozymes E1 and E2 are both completely and irreversibly inactivated by phenacyl bromide. This kind targeted modification may lead to liver toxicity.

Signs and Symptoms · 1건

Phenacyl bromide is a strong lachrymator. Eye exposure produces irritation, characterized by a burning sensation, redness, tearing, inflammation, and possible corneal injury. Causes skin irritation and possible burns. May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Causes respiratory tract irritation.

Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 2645
HS 번호
29143990
risk_code
34-20/21/22
hazard_code
C
safety_code
26-36/37/39-45
포장분류
II
위험 등급
6.1
F 고인화성물질
8-19
위험 참고 사항
Corrosive
Hazard Classifications
Skin Corr. 1B
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)

용도 및 제조

Uses · 2건

Used to make other chemicals; [CAMEO]

Phenacyl bromide is an industrial and laboratory chemical.

General Manufacturing InformationEthanone, 2-bromo-1-phenyl-: ACTIVE
응용 분야 · 2건

용도2-Bromoacetophenone is a brominated acteophenone derivative. 2-Bromoacetophenone has been shown to completely and irreversibly inactivate human liver aldehyde dehydrogenase (EC 1.2.1.3) isoenzymes E1 and E2. 2-Bromoacetophenone and its derivatives display some inhibitory activity on neutral protein tyrosine.inhibitors

일반 설명A crystalline solid or a liquid with a sharp odor. Toxic by inhalation, ingestion and skin absorption. A severe eye irritant (a lachrymator). Used to make other chemicals.

상·하류 제품 정보

상류 원료

아세톤브로모벤젠브롬

하류 제품

A-브로모-4-니트로아세토페논헥사민1-[2-(4-Chlorophenyl)-1-(1-hydroxy-1-phenylethyl)ethyl]-1,2,4-triazole3-(-하이드록시페네틸)-2-이미노티아졸리딘4-페닐-1,2,3-티아디아졸-5-아민다이에톡시메테인1-페나실피리디니움 브로마이드5-아미노-3-페닐리속사졸4-아미노-알파-tert-부틸아민-3,5-디클로로아세토페논2-(2-iminothiazolidin-3-yl)-1-phenylethan-1-one monohydrobromide4-아세틸옥시-3-아세틸옥시메틸-(N-벤질-N-tert부틸아미노)아세토페논염산염1-Propanone, 3-hydroxy-1,3-diphenyl-2-페닐린돌N-[1-(히드록시메틸)-2-(4-니트로페닐)-2-옥소에틸]아세트아미드레보페나실모르판(R)-Styrene oxide벤조산,2-에테닐-(9CI)2-Aminoacetophenone hydrochloride4,6-디페닐-2-파이론R-4-Boc-2-페닐피페라진

추가 설명

정의ChEBI: An alpha-bromoketone that is acetophenone substituted by a bromo group at position 2.

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