1,1'-티오카르보닐디이미다졸
1,1'-Thiocarbonyldiimidazole
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
6160-65-2- 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 물성보충 중
- 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
- 형식 전하
- 0
- 복잡도
- 166
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.
- 산도 계수 (pKa)
- 1.96 · 1.96±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
- 밝은 노랑
- 수용성
- 물에서 분해되다
- BRN
- 609349 · 609349
- 안정성
- 안정적이지만 공기와 습기에 민감합니다. 강한 산화제, 강산과 호환되지 않습니다.
- InChI
- 1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
- InChIKey
- RAFNCPHFRHZCPS-UHFFFAOYSA-N
- SMILES
- S=C(n1ccnc1)n2ccnc2
화학적 성질
yellow powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
- F 고인화성물질
- 9-21
- 위험 참고 사항
- Irritant/Keep Cold/Moisture Sensitive
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
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.
상·하류 제품 정보
하류 제품
관련 반응
568건
화합물 노트
불러오는 중…