기본 정보
- 표준 SMILES
O=Ic1ccccc1- InChIKey
JYJVVHFRSFVEJM-UHFFFAOYSA-N- 분자식
- C6H5IO
- 평균 분자량
- 220.01 g/mol
- 단동위원소 질량
- 219.93851278
개요
oxygen donor
이름 및 식별자
- 우선 이름
- Iodosylbenzene
- IUPAC
- iodosylbenzene
- 현지명
- 아이오도소벤젠
- 영어명
- Iodosobenzene
- 분자식
- C6H5IO
- 분자량
- 220.01
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
536-80-1- PubChem CID
- 92125
- DTXSID
DTXSID1060213- UNII
- TWW7V7Q50P
- EC Number
- 208-648-8
- Nikkaji
- J6.356H
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 76.6
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 210 °C · 210°C (rough estimate)
- 밀도
- 1.8665 · 1.8665 (estimate)
- 저장 조건
- Freezer
- 수용성
- 물에 약간 용해됨
- 용해도
- 메탄올(약간), TFA(약간)에 용해됨
- 물리적 상태
- powder to crystal
- 색상
- White to Yellow to Green
- Merck
- 14 · 14,5044
- InChI
- InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H
- InChIKey
- JYJVVHFRSFVEJM-UHFFFAOYSA-N
- SMILES
- C1(I=O)=CC=CC=C1
- EPA
- Benzene, iodosyl- (536-80-1)
화학적 성질
Iodosobenzene is an amorphous yellow substance; it explodes at 210℃, decomposing with the evolution of iodine vapour, and dissolves in hot water and alcohol. If acids do not oxidise C6H5IO, they give saline compounds in which iodosobenzene appears as a basic oxide of a diatomic metal, C6H5I. Thus, for instance, when an acetic acid solution of iodosobenzene is treated with a solution of nitric acid, it gives large monoclinic crystals of a nitric acid salt having the composition C6H5(NO3)2 [like Ca(NO3)2). Iodosobenzene displaces iodine from potassium iodide (in a solution acidulated with acetic or hydrochloric acid)-ie, it acts with its oxygen like HClO. The action of peroxide of hydrogen, chromic acid, and other similar oxidising agents gives C6H5IO2, which is a neutral substance-i.e, is incapable of giving salts with acids.Iodosobenzene is one of the very first oxidants and remains in use because it has excellent oxygen-transfer behavior and mechanistic cleanliness (Hill & Schardt, 1980; Rezaeifard et al., 2007; Potowicz et al., 2006).The Principles of Chemistry Volume 1
안전 및 규제
GHS 분류
GHS Classification
Danger
H228 (100%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P370+P378 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- tsca
- TSCA listed
- rtecs
- DA3500000
- ridadr
- 1479
- HS 번호
- 29039990
- safety_code
- 17-36/37/39
- 포장분류
- II
- 위험 등급
- 4.1
화학 및 산업
용도 및 제조
응용 분야
용도Oxygen transfer reagent for stiochiometric or catalytic cross-functionalization of alkenes, alcohols, sulfides, and organometallo Compounds.Iodosobenzene is used as an oxidizing and acetoxylating agent in organic synthesis. It is actively involved in the preparation of (Z)-3,7-dimethyl-2,6-octadien-1-al(neral) from (Z)-3,7-dimethyl-2,6-octadien-1-ol (nerol) in presence of 2,2,6,6-tetramethylpiperidin-1-oxyl (TEMPO). It is a useful reagent for the synthesis of a wide variety of heterocyclic compounds. It is also used in the Pd-catalyzed 2-arylation of indoles.
상·하류 제품 정보
상류 원료
하류 제품
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