[비스(트리플루오로아세톡시)요오도]벤젠

Bis(trifluoroacetoxy)iodobenzene

HCID 102317CAS 2712-78-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(OI(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIKey: PEZNEXFPRSOYPL-UHFFFAOYSA-N
분자식: C10H5F6IO4
평균 분자량: 430.04 g/mol
단동위원소 질량: 429.91367596

이름 및 식별자

우선 이름: Bis(trifluoroacetoxy)iodobenzene
IUPAC: [phenyl-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
현지명: [비스(트리플루오로아세톡시)요오도]벤젠
영어명: [Bis(trifluoroacetoxy)iodo]benzene
분자식: C10H5F6IO4
분자량: 430.04

이름 및 동의어

[Bis(trifluoroacetoxy)iodo]benzene2712-78-9(Bis(trifluoroacetoxy)iodo)benzeneBIS(TRIFLUOROACETOXY)IODOBENZENEBis(I,I-trifluoroacetoxy)iodobenzene659SFV27XSDTXSID40181584TAIB cpdBIITFAIBRefChem:69882DTXCID80104075Iodine, phenylbis(trifluoroacetato-kappaO)-

이름 더 보기

[비스(트리플루오로아세톡시)요오도]벤젠BTIDFAIBBacillus thuringiensis israelensis[Bis(trifluoroacetoxLABOTEST-BB LT00454809uoroacetoxy)iodo]benzene[Bis(trifluoroacetoxy)iodo]ben1Bis-trifluoroacetoxyiodobenzeneBIS(TRIFLUORACETOXY)- IODOBENZENE

220-308-0PIFAMFCD00009672iodobenzene bis(trifluoroacetate)[phenyl-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetatePhI(OCOCF3)2Iodine, phenylbis(trifluoroacetato-O)-phenyliodine bis(trifluoroacetate)

데이터베이스 식별자

CAS: 2712-78-9
PubChem CID: 102317
DTXSID: DTXSID40181584
UNII: 659SFV27XS
EC Number: 220-308-0
Nikkaji: J376.762K

물성

구조 계산 물성

XLogP: 5
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 10
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 360

물리화학적 성질

녹는점: 121 · 121-125 °C(lit.)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
용해도: 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), DMSO(약간 용해됨)
물리적 상태: 결정성 분말
색상: 흰색에서 연한 노란색
수용성: 불용성
BRN: 764767 · 764767
안정성: 공기 및 습기에 민감함
InChI: InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H
InChIKey: PEZNEXFPRSOYPL-UHFFFAOYSA-N
SMILES: I(C1C=CC=CC=1)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F

화학적 성질

White to pale yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Iodine, phenylbis(trifluoroacetato-O)-

Bis(trifluoroacetoxy)iodobenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29036990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT, KEEP COLD, LIGHT SENSITIVE
F 고인화성물질: 4.10-8-9-21
위험 참고 사항: Irritant/Keep Cold
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도[Bis(trifluoroacetoxy)iodo]benzene acts as a reagent in Pummerer-like reactions. It plays an important role in the direct alfa-hydroxylation of ketones under acidic conditions. It is involved in the cyclization of styryl amines to N-alkyl or N-aryl indoles. It serves as a reagent for the chemoselective deprotection of dimethoxybenzyl ethers and tosyloxylation of anilides. Further, it is used in the synthesis of 1,3,4-oxadiazoles by the oxidation of N-acylhydrazones. In addition to this, it is employed in the Hofmann rearrangement for the conversion of cyclobutanecarboxamide to cyclobutylamine hydrochloride.