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1,1′-카보닐디이미다졸

1,1'-Carbonyldiimidazole

HCID 68263
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
530-62-1
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'-카보닐디이미다졸1,1'-CARBONYLDIIMIDAZOLE (CDI)1,1-CARBONYL DIIMIDAZOLEDiimidazolyl ketoneDi-imidazol-1-yl-methanone
1H-Imidazole, 1,1'-carbonylbis-1,1'-Carbonylbis-1H-imidazoledi(imidazol-1-yl)methanone1,1-Carbonyldiimidazole1-(1H-imidazole-1-carbonyl)-1H-imidazoleCDI CrosslinkerCarbodiimidazoleCDI

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
형식 전하
0
복잡도
166

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Imidazoles
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
용해도
디메틸포름아미드에 용해됩니다.
산도 계수 (pKa)
2.9 · 2.90±0.10(Predicted)
물리적 상태
결정성 분말
색상
흰색에서 연한 크림
수소이온지수(pH)
7.7 · 7.7 (50g/l, H2O, 20℃)
수용성
물에 불용성
Merck
14 · 14,1819
BRN
6826 · 6826
안정성
안정적이지만 습기에 민감합니다. 산, 강산화제, 물과 호환되지 않습니다.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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]

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.

유해성 정보

Regulatory Information · 3건

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

REACH registered substance: 1,1'-carbonylbis-1H-imidazole (EC: 208-488-9)

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%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
2
tsca
TSCA listed
ridadr
UN 3263 8/PG 2
독성
LD50 orally in Rabbit: 1071 mg/kg

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

상류 원료

이미다졸1-(트리메틸실일)-1H-이미다졸 ; N-(트리에틸실일)아미다졸포스겐벤젠N,N-다이메틸폼아마이드

관련 반응

9,856건
반응 기록 만들기
HRID 2348 반응식
HRID 2348반응물로uspto-grants-1998_03
HRID 3498 반응식
HRID 3498반응물로uspto-grants-1998_03
HRID 4214 반응식
HRID 4214반응물로uspto-grants-1988_02
HRID 4215 반응식
HRID 4215반응물로uspto-grants-1988_02
HRID 4216 반응식
HRID 4216반응물로uspto-grants-1988_02
HRID 4217 반응식
HRID 4217반응물로uspto-grants-1988_02
HRID 4220 반응식
HRID 4220반응물로uspto-grants-1988_02
HRID 4221 반응식
HRID 4221반응물로uspto-grants-1988_02
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화합물 노트

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InChI
1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
InChIKey
PFKFTWBEEFSNDU-UHFFFAOYSA-N
SMILES
O=C(n1ccnc1)n2ccnc2
EPA
1 H-Imidazole, · 1H-Imidazole, 1,1'-carbonylbis- (530-62-1)

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.

HS 번호
2933290090
risk_code
22-34-36/37/38-40-36/38
hazard_code
C,Xi,Xn
safety_code
26-36/37/39-45-37/39-27-36/37
포장분류
III
위험 등급
8
기존화학 물질
KE-04758
F 고인화성물질
10-21
위험 참고 사항
Harmful/Corrosive/Moisture Sensitive
Hazard Classifications
Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스
8A - Combustible corrosive hazardous materials
다이포스젠

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