1,1′-카보닐디이미다졸

1,1'-Carbonyldiimidazole

HCID 68263CAS 530-62-1
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(n1ccnc1)n1ccnc1
InChIKey
PFKFTWBEEFSNDU-UHFFFAOYSA-N
분자식
C7H6N4O
평균 분자량
162.15 g/mol
단동위원소 질량
162.05416083

이름 및 식별자

우선 이름
1,1'-Carbonyldiimidazole
IUPAC
di(imidazol-1-yl)methanone
현지명
1,1′-카보닐디이미다졸
영어명
1,1'-Carbonyldiimidazole
분자식
C7H6N4O
분자량
162.15

이름 및 동의어

530-62-11,1'-CarbonyldiimidazoleN,N'-CarbonyldiimidazoleN,N-CarbonyldiimidazoleCarbonyl diimidazoleDiimidazol-1-yl ketone63A10X1FSPNSC-67203RefChem:821863208-488-9di(1H-imidazol-1-yl)methanoneCarbonyldiimidazole
이름 더 보기
1,1′-카보닐디이미다졸N,N'-카보닐디이미다졸CDI1,1'-CARBONYLDIIMIDAZOLE (CDI)1,1-CARBONYL DIIMIDAZOLEDiimidazolyl ketoneDi-imidazol-1-yl-methanoneCARBODIIMIDAZOLE
1H-Imidazole, 1,1'-carbonylbis-1,1'-Carbonylbis-1H-imidazole1,1-Carbonyldiimidazoledi(imidazol-1-yl)methanone1-(1H-imidazole-1-carbonyl)-1H-imidazoleCDI CrosslinkerN,N'-Carbonylbis(imidazole)1-Oxomethylenebis(N-imidazole)

데이터베이스 식별자

CAS
530-62-1
PubChem CID
68263
DTXSID
DTXSID9038761
ChEMBL
CHEMBL3903881
UNII
63A10X1FSP
EC Number
208-488-9
Nikkaji
J182.298E

물성

구조 계산 물성

XLogP
-0.2
극성 표면적
52.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
12

실험 및 물리화학적 성질

Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
117 · 117-122 °C(lit.)
끓는 점
288.83 °C · 288.83°C (rough estimate)
밀도
1.303 g/mL · 1.303 g/mL at 25 °C
증기압
0.006 · 0.006-0.012Pa at 20-25℃
굴절률
20 · n20/D1.434
저장 조건
2 · 2-8°C

화학적 성질

The substance appears as a white to slightly pale-yellow crystalline powder with a melting point range of 115.5-116°C. It exhibits poor solubility in water, while displaying solubility in alcohol and ether.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 0.4% (1 of 233) of reports.

Danger

H302 (84.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (83.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (15.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (45.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (15.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H360 (26.2%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H360D (16.3%): May damage the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 233 reports by companies from 28 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 233 reports by companies.；There are 27 notifications provided by 232 of 233 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 3건

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

Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10364

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

Hazards SummaryHydrolyzed by water evolving carbon dioxide; [Merck Index] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (84.1%)；Skin Corr. 1B (83.3%)；Skin Irrit. 2 (15.9%)；Eye Dam. 1 (45.9%)；Eye Irrit. 2 (15.9%)；Repr. 1B (26.2%)；Repr. 1B (16.3%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

규제 정보

Regulatory Information · 3건

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

Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10364

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

안전 데이터

wgk
2
tsca
TSCA listed
ridadr
UN 3263 8/PG 2
독성
LD50 orally in Rabbit: 1071 mg/kg
HS 번호
29332990
risk_code
22-34-36/37/38-40-36/38

화학 및 산업

용도 및 제조

UsesUsed to make peptides; [Merck Index]
General Manufacturing InformationMethanone, di-1H-imidazol-1-yl-: ACTIVE
응용 분야 · 2건

용도CDI, also known as 1,1'-carbonyldiimidazole, is a commonly used peptide coupling reagent in the synthesis of peptides and nucleoside triphosphates. It usually contains approximately 10% imidazole and reacts rapidly with carboxylic acids to produce acyl imidazoles. Later, it readily reacts with amines to create amides. In addition, CDI is useful in converting alcohols and amines into a range of chemical compounds, including carbamates, esters, and ureas.

일반 설명1,1′-Carbonyldiimidazole (N,N′-carbonyldiimidazole) is a versatile peptide-forming reagent.

제조 방법 · 1건

1,1'-Carbonyldiimidazole has been prepared by the reaction of imidazole and phosgene in anhydrous benzene and anhydrous tetrahydrofuran. It has also been obtained by the reaction of 1-(trimethylsilyl)imidazole and phosgene in anhydrous benzene, but that method offers no advantages that justify the more extensive preparative effort required.DOI: 10.15227/orgsyn.048.0044

상·하류 제품 정보

하류 제품

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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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]

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