CAS 1046832-21-6 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (HCID 42647316)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1046832-21-6
표준 SMILES: Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIKey: FBNAMBTYMSWTIB-UHFFFAOYSA-N
분자식: C11H19BN2O2
평균 분자량: 222.09 g/mol
단동위원소 질량: 222.15395825

개요

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이름 및 식별자

우선 이름: 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
현지명: 1,3-디메틸-1H-피라졸-4-보론산,피나콜에스테르
영어명: 1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester
분자식: C11H19BN2O2
분자량: 222.09

이름 및 동의어

1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID10655323RefChem:1052873DTXCID706060731046832-21-61,3-DIMETHYL-1H-PYRAZOLE-4-BORONIC ACID,PINACOL ESTER1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleMFCD098641901,3-Dimethyl-1H-pyrazole-4-boronic acid pinacol ester1,3-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleSCHEMBL520778

이름 더 보기

1,3-디메틸-1H-피라졸-4-보론산,피나콜에스테르Dimethyl-3-Dimethyl-4-(41,3-DiMethyl-1H-pyrazole-4-boronic acid,pinacol este1,3-Dimethylpyrazole-4-boronic acid pinacol ester 97%1,3-DiMethyl-1H-pyrazol-4-ylboronic acid,pinacol ester

(1,3-DIMETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleSBB019226STK695192AKOS005606580CS-W000814GS-5763PB23707

물성

구조 계산 물성

극성 표면적: 36.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 267

물리화학적 성질

녹는점: 73 to · 73.0 to 77.0 °C
끓는 점: 322.3 · 322.3±30.0 °C(Predicted)
밀도: 1.04 · 1.04±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: powder to crystal
산도 계수 (pKa): 2.56 · 2.56±0.10(Predicted)
색상: White to Orange to Green
InChI: 1S/C11H19BN2O2/c1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
InChIKey: FBNAMBTYMSWTIB-UHFFFAOYSA-N
SMILES: Cc1nn(C)cc1B2OC(C)(C)C(C)(C)O2