1,1'-티오카르보닐디이미다졸

1,1'-Thiocarbonyldiimidazole

HCID 80264CAS 6160-65-2

기본 정보

표준 SMILES
S=C(n1ccnc1)n1ccnc1
InChIKey
RAFNCPHFRHZCPS-UHFFFAOYSA-N
분자식
C7H6N4S
평균 분자량
178.22 g/mol
단동위원소 질량
178.03131719

이름 및 식별자

우선 이름
1,1'-Thiocarbonyldiimidazole
IUPAC
di(imidazol-1-yl)methanethione
현지명
1,1'-티오카르보닐디이미다졸
영어명
1,1'-Thiocarbonyldiimidazole
분자식
C7H6N4S
분자량
178.21

이름 및 동의어

1,1'-ThiocarbonyldiimidazoleRefChem:8977676160-65-2ThiocarbonyldiimidazoleN,N'-Thiocarbonyldiimidazoledi(imidazol-1-yl)methanethionedi(1H-imidazol-1-yl)methanethione1,1-ThiocarbonyldiimidazoleMFCD000052891H-Imidazole, 1,1'-carbonothioylbis-N,N-ThiocarbonyldiimidazoleTCDI
이름 더 보기
1,1'-티오카르보닐디이미다졸Thiocarbonyl diimidazolebis(1H-imidazol-2-yl)methanethioneDiiMidazdiimidazoL1,1'-THIOCARBONYL1,1'-Thiocarbonyldii
Thiocarbonylbisimidazole1,1'-Thiocarbonylbis(imidazole)Di-1H-imidazol-1-ylmethanethione1,1'-Carbonothioylbis-1H-imidazoleH8A75XB5AY1,1'-(Thiocarbonyl)diimidazole1-(1H-imidazole-1-carbothioyl)-1H-imidazoledi-1H-imidazol-1-ylmethanethion

데이터베이스 식별자

CAS
6160-65-2
PubChem CID
80264
DTXSID
DTXSID70210614
UNII
H8A75XB5AY
EC Number
228-183-4
Nikkaji
J5.204C

물성

구조 계산 물성

XLogP
0.7
극성 표면적
67.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Imidazoles
Physical DescriptionYellow powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
98 · 98-102 °C(lit.)
끓는 점
342 °C · 342°C (rough estimate)
밀도
1.3046 · 1.3046 (rough estimate)
굴절률
1.55 · 1.5500 (estimate)
저장 조건
2 · 2-8°C
용해도
테라히드로푸란, 톨루엔 및 디클로로메탄에 용해됩니다.

화학적 성질

yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 6.7% (1 of 15) of reports.

Warning

H302 (53.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 1H-Imidazole, 1,1'-carbonothioylbis-

Status: No longer Valid Update: 03-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/32005

1H-Imidazole, 1,1'-carbonothioylbis-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryAn irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (53.3%)

안전 데이터

wgk
3
HS 번호
29332900
risk_code
22-34
hazard_code
Xi
safety_code
22-24/25-45-36/37/39-26
기존화학 물질
KE-33779

화학 및 산업

응용 분야 · 2건

개요1,1'-Thiocarbonyldiimidazole (TCDI) is an imidazole compound that can be prepared by reacting thiophosphoryl chloride with two corresponding imidazoles. Its structure has two imidazole rings, and the imidazole groups can be rapidly displaced, making it a safer alternative to thiophosphoryl chloride. TCDI is used as an organic synthesis or chemical reaction reagent for the synthesis of thiosemicarbazones and thioamides. It is also used in the Corey-Winter olefin synthesis and in the Barton-McCombie deoxygenation reaction. In addition, it is the sulfur analogue of the peptide addition reagent carbodiimidazole (CDI), which is used to couple peptides.

용도1,1'-Thiocarbonyldiimidazole is used as a reagent for the deoxygenation of alcohols with tributyltin hydride and diols with lithium aluminum hydride. It is also used to deoxygenate carboxylic monosaccharide analogues. Further, it is a useful reagent involved in biochemical synthesis. In addition to this, it is used to prepare 1-[bis-(4-methoxy-phenyl)-methyl]-1H-imidazole by reacting with 4,4'-dimethoxy-benzhydrol.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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