기본 정보
- 표준 SMILES
O=C(CBr)c1ccc(O)cc1- InChIKey
LJYOFQHKEWTQRH-UHFFFAOYSA-N- 분자식
- C8H7BrO2
- 평균 분자량
- 215.04 g/mol
- 단동위원소 질량
- 213.96294156
개요
electrochemical active reagent
이름 및 식별자
- 우선 이름
- 2-Bromo-1-(4-hydroxyphenyl)ethanone
- IUPAC
- 2-bromo-1-(4-hydroxyphenyl)ethanone
- 현지명
- 2-브로모-4'-하이드록시아세토페논
- 영어명
- 2-Bromo-4'-hydroxyacetophenone
- 분자식
- C8H7BrO2
- 분자량
- 215.04
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2491-38-5- PubChem CID
- 4964
- DTXSID
DTXSID4034576- ChEMBL
CHEMBL102952- UNII
- 6H0QU4I6BA
- EC Number
- 219-655-0
- Nikkaji
- J7.592B
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 123 · 123-126°C
- 끓는 점
- 338.7 · 338.7±17.0 °C(Predicted)
- 밀도
- 1.622 · 1.622±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 백색분말
- 산도 계수 (pKa)
- 7.69 · 7.69±0.15(Predicted)
- 색상
- 흰색~밝은 베이지
- BRN
- 1865388 · 1865388
- 안정성
- 흡습성
- InChI
- InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
- InChIKey
- LJYOFQHKEWTQRH-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(O)C=C1)CBr
- EPA
- 2 · 2-Bromo-4-hydroxyacetophenone (2491-38-5)
화학적 성질
Pale Beige Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Ethanone, 2-bromo-1-(4-hydroxyphenyl)-
Ethanone, 2-bromo-1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Erythema and edema progressing to subcutaneous hemorrhage, eschar, scabbing, necrosis, and exfoliation were observed in 21 day dermal study of rabbits (no systemic toxicity observed); No evidence of developmental toxicity; [Reference #1] After a spill of this slimicide at a papermill, workers developed recurrent allergic contact dermatitis. [Kanerva, p. 1761]
독성 정보
안전 데이터
- wgk
- 1
- rtecs
- AM5982000
- ridadr
- 1760
- HS 번호
- 2914500090
- risk_code
- 22-36
- hazard_code
- C,Xn
- safety_code
- 26
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Corrosive/Lachrymatory/Keep Cold
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Uses
Used as microbiocide/microbiostat for control of slime forming bacteria and fungi in water cooling systems, oil recovery drilling muds and secondary injection water, pulp and paper water systems, adhesives, coatings, latex paints, and wet-end additives, and industrial processing chemicals; [Reference #1]
Petroleum Production and Refining [Category: Industry]
응용 분야
개요PTP Inhibitor I is a cell-permeable, protein tyrosine phosphatase (PTP) inhibitor that covalently blocks the catalytic domain of the Src homology region 2 domain-containing phosphatase (SHP-1(ΔSH2)) with a Ki value of 43 μM and PTP1B with a Ki value of 42 μM. SHP-1 and PTP1B both have known roles in regulating insulin signaling as well as myeloid and lymphoid cell differentiation, making inhibitors of these phosphatases of interest in diabetes, cancer, allergy, and inflammation research.
용도A covalent inhibitor of protein tyrosine phosphatases (PTPs)
제조 방법
Also obtained by reaction of pyridinium hydrobromide perbromide with 4-hydroxyacetophenone in THF at r.t. for 3 h.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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