1-(1,3)Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid, pinacol ester
기본 정보
- CAS
864754-17-6- 표준 SMILES
CC1(C)OB(c2cnn(CC3OCCO3)c2)OC1(C)C- InChIKey
IWEGDQUCWQFKHS-UHFFFAOYSA-N- 분자식
- C13H21BN2O4
- 평균 분자량
- 280.13 g/mol
- 단동위원소 질량
- 280.15943755
이름 및 식별자
- 우선 이름
- 1-(1,3)Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid, pinacol ester
- IUPAC
- 1-(1,3-dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
- 영어명
- 1-[1,3]Dioxolan-2-ylmethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole
- 분자식
- C13H21BN2O4
- 분자량
- 280.13
이름 및 동의어
1-[1,3]DIOXOLAN-2-YLMETHYL-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER1-(1,3-Dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(1,3)Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid, pinacol esterRefChem:419294811-881-3864754-17-61-((1,3-dioxolan-2-yl)methyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(1,3-dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleMFCD082720281-[1,3]Dioxolan-2-ylmethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole1-(1,3-dioxolan-2-ylmethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-[1,3]Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid,pinacol ester
이름 더 보기
1-(1,3-dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dio...1-(1,3-Dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - [D9036]
1-[(1,3-Dioxolan-2-yl)methyl]pyrazole-4-boronic Acid Pinacol Ester(1-((1,3-DIOXOLAN-2-YL)METHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1h-pyrazole, 1-(1,3-dioxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(1,3-Dioxolan-2-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-[1,3]Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid pinacol ester1-[1,3]Dioxolan-2-ylmethyl-1H-pyrazole-4-boronic acid, pinacol ester, AldrichCPR1-[1,3]DioxoLSCHEMBL2535927
데이터베이스 식별자
- CAS
864754-17-6- PubChem CID
- 17998927
- DTXSID
DTXSID30592145- EC Number
- 811-881-3
물성
구조 계산 물성
- 극성 표면적
- 54.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 344
물리화학적 성질
- 끓는 점
- 405.6 · 405.6±25.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 1.99 · 1.99±0.10(Predicted)
- 물리적 상태
- solid
- InChI
- 1S/C13H21BN2O4/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)9-11-17-5-6-18-11/h7-8,11H,5-6,9H2,1-4H3
- InChIKey
- IWEGDQUCWQFKHS-UHFFFAOYSA-N
- SMILES
- B3(OC(C(O3)(C)C)(C)C)c1c[n](nc1)CC2OCCO2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933199090
- 스토리지 클래스
- 11 - Combustible Solids
관련 반응
1건
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