1,1,3,3-tetramethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindolin-2-yl)isouronium hexafluorophosphate(V)

HCID 131801588

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2145668-85-3
표준 SMILES: CN(C)C(ON1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIKey: AKPKDOSZCGGWNT-UHFFFAOYSA-N
분자식: C13H12Cl4F6N3O3P
평균 분자량: 545 g/mol

이름 및 식별자

우선 이름: 1,1,3,3-tetramethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindolin-2-yl)isouronium hexafluorophosphate(V)
IUPAC: [dimethylamino-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxymethylidene]-dimethylazanium hexafluorophosphate
영어명: CITU
분자식: C13H12Cl4N3O3.F6P
분자량: 545.03

이름 및 동의어

2145668-85-31,1,3,3-Tetramethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindolin-2-yl)isouronium hexafluorophosphate(V)RefChem:409628110-982-3CITUMFCD31560661SCHEMBL34461711CITU, >=95%SY318857C92525[dimethylamino-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxymethylidene]-dimethylazanium;hexafluorophosphateMethanaminium, N-[(dimethylamino)[(4,5,6,7-tetrachloro-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methylene]-N-methyl-, hexafluorophosphate(1-) (1:1)

데이터베이스 식별자

CAS: 2145668-85-3
PubChem CID: 131801588
EC Number: 110-982-3

물성

구조 계산 물성

극성 표면적: 52.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 10
회전 가능 결합 수: 3
무거운 원자 수: 30
형식 전하: 0
복잡도: 570

물리화학적 성질

물리적 상태: 가루
InChI: 1S/C13H12Cl4N3O3.F6P/c1-18(2)13(19(3)4)23-20-11(21)5-6(12(20)22)8(15)10(17)9(16)7(5)14;1-7(2,3,4,5)6/h1-4H3;/q+1;-1
InChIKey: AKPKDOSZCGGWNT-UHFFFAOYSA-N
SMILES: F[P-](F)(F)(F)(F)F.Clc1c2c(c(c(c1Cl)Cl)Cl)C(=O)N(C2=O)OC(=[N+](C)C)N(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

일반 설명CITU is an efficient coupling reagent used in solid and solution phase peptide synthesis, particularly, in acylation and decarboxylative cross-coupling reactions. It can also be used as an activator in the Ni-catalyzed Negishi arylation, alkenylation, alkylation, and alkynylation reactions.