기본 정보
- CAS
70978-54-0- 표준 SMILES
CC(=O)c1cc(Br)cc([N+](=O)[O-])c1O- InChIKey
CLNIBJASCGZXHH-UHFFFAOYSA-N- 분자식
- C8H6BrNO4
- 평균 분자량
- 260.04 g/mol
- 단동위원소 질량
- 258.94802
이름 및 식별자
- 우선 이름
- 5'-Bromo-2'-hydroxy-3'-nitroacetophenone
- IUPAC
- 1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone
- 현지명
- 5'-BROMO-2'-HYDROXY-3'-니트로아세토페논
- 영어명
- 5'-Bromo-2'-hydroxy-3'-nitroacetophenone
- 분자식
- C8H6BrNO4
- 분자량
- 260.04
이름 및 동의어
5'-Bromo-2'-hydroxy-3'-nitroacetophenoneRefChem:527461628-114-170978-54-01-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone3-Bromo-6-hydroxy-5-nitroacetophenone1-(5-bromo-2-hydroxy-3-nitrophenyl)ethan-1-oneMFCD016311345-bromo-2-hydroxy-3-nitroacetophenoneAN-829/40882313AKOS0001123521-acetyl-5-bromo-2-hydroxy-3-nitrobenzene
이름 더 보기
5'-BROMO-2'-HYDROXY-3'-니트로아세토페논3-BROMO-6-HYDROXY-5-NITRO ACETOPHENONE5'-Bromo-2'-hydroxy-3'-nitroacetophenone >Ethanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)-5′-Bromo-2′-hydroxy-3′-nitroacetophenone, CAS 70978-54-0JRH-01018, 1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone, 97%
1-{5-bromo-2-hydroxy-3-nitrophenyl}ethanoneEthanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)-SCHEMBL324659DTXSID70351031SBB102250AKOS015913472DS-3070SY076982
데이터베이스 식별자
- CAS
70978-54-0- PubChem CID
- 689071
- DTXSID
DTXSID70351031- EC Number
- 628-114-1
- Nikkaji
- J1.628.098D
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 83.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 252
물리화학적 성질
- 녹는점
- 129 · 129-132 °C(lit.)
- 끓는 점
- 272.9 ℃ · 272.9℃
- 밀도
- 1.763 · 1.763
- 인화점
- 118.9 ℃ · 118.9℃
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 6.47 · 6.47±0.38(Predicted)
- 색상
- Light yellow to Yellow to Orange
- InChI
- 1S/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
- InChIKey
- CLNIBJASCGZXHH-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cc(Br)cc(c1O)[N+]([O-])=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
안전 데이터
- wgk
- 3
- HS 번호
- 29145090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도5'-Bromo-2'-hydroxy-3'-nitroacetophenone is used as a chemical reagent in the synthesis of amides and benzoxazoles directly using a sulfate catalyst and microwaves. 1-(5-Bromo-2-hydroxy-3-nitrophen yl)ethanone is used in studies involving HIV-1 integrase inhibitors.
제조 방법
Preparation by nitration of 5-bromo-2-hydroxyacetophenone in refluxing carbon tetrachloride (88%).
상·하류 제품 정보
상류 원료
하류 제품
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