Di-tert-butyl azodicarboxylate
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기본 정보
- CAS
870-50-8- 표준 SMILES
CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C- InChIKey
QKSQWQOAUQFORH-UHFFFAOYSA-N- 분자식
- C10H18N2O4
- 평균 분자량
- 230.26 g/mol
- 단동위원소 질량
- 230.12665706
이름 및 식별자
- 우선 이름
- Di-tert-butyl azodicarboxylate
- IUPAC
- tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
- 영어명
- Di-tert-Butyl azodicarboxylate
- 분자식
- C10H18N2O4
- 분자량
- 230.26
이름 및 동의어
Di-tert-butyl azodicarboxylate870-50-8DTXSID201306310RefChem:586103DTXCID201736276212-796-9Di-tert-butyl diazene-1,2-dicarboxylateAzodicarboxylic Acid Di-tert-butyl EsterDi-tert-butylazodicarboxylateMFCD00015001di-t-butyl azodicarboxylate(E)-di-tert-butyl diazene-1,2-dicarboxylate
이름 더 보기
di-tert-butyl (E)-diazene-1,2-dicarboxylateDi-tert-Butyl azodicDi-tert-butyl azodiformateSKL270NSC 109889DI-TERT-BUTYL AZODICARBOXYALTEBis(tert-butoxycarbonyl)diazene
Di-(tert-butyl) diazene-1,2-dicarboxylate1,2-Diazenedicarboxylic acid, 1,2-bis(1,1-dimethylethyl) esterDTADdi-tert-butylazocarboxylatetert-butyl {[(tert-butyl)oxycarbonyl]diazenyl}formatetert-butyl N-tert-butoxycarbonyliminocarbamatedi t-butyl azodicarboxylateDitertbutyl azodicarboxylate
데이터베이스 식별자
- CAS
870-50-8- PubChem CID
- 97268
- DTXSID
DTXSID201306310- EC Number
- 212-796-9
물성
구조 계산 물성보충 중
- XLogP
- 2.9
- 극성 표면적
- 77.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 267
물리화학적 성질
- 녹는점
- 89 · 89-92 °C(lit.)
- 끓는 점
- 287.1 · 287.1±9.0 °C(Predicted)
- 밀도
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 물리적 상태
- 결정 또는 결정성 분말
- 색상
- 노란색
- 수용성
- 불용성
- BRN
- 1911434 · 1911434
- InChI
- InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3
- InChIKey
- QKSQWQOAUQFORH-VAWYXSNFSA-N
- SMILES
- N(C(OC(C)(C)C)=O)=NC(OC(C)(C)C)=O
화학적 성질
yellow crystals or crystalline 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 10.7% (6 of 56) of reports.
Warning
H315 (89.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 6 of 56 reports by companies.；There are 7 notifications provided by 50 of 56 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
Hazard Classes and CategoriesSkin Irrit. 2 (89.3%)；Eye Irrit. 2 (89.3%)；STOT SE 3 (87.5%)
안전 데이터
- wgk
- 3
- ridadr
- 1325
- HS 번호
- 29270000
- risk_code
- 36/37/38-11
- hazard_code
- Xi,F
- safety_code
- 26-36-37/39-16
- 포장분류
- II
- 위험 등급
- 3
화학 및 산업
응용 분야
용도Di-tert-butyl azodicarboxylate is a reagent used in the preparation of acyl hydrazinedicarboxylates. It is also used in the electrophilic amination of beta-keto esters catalyzed by an axially chiral guanidine. It serves as a precursor in an enantioselective synthesis of 3,6-dihyropyridazines employing organocatalysts such as L-proline or (S)-2-pyrrolidinyl tetrazole. It is also utilized in the asymmetric Friedel-Crafts amination through a chiral organocatalyst. Further, it acts as a reactant for preparation of hexapeptide key fragments through stereo selective selenocyclization/oxidative deselenylation reactions. In addition to this, it is employed as a starting material in the synthesis of pyrroloisoquinoline template through stereoselective N-acyliminium-mediated cyclization and enolate amination for preparation of peptidomimetic compounds and Barbier-type propargylation reactions.
일반 설명Di-tert-butyl azodicarboxylate is a an acid labile reagent for Mitsunobu reactions allowing facile isolation of products and for the electrophilic amination and hydrazination of enolates and lithium alkyls.
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