1-에틸-1H-피라졸-4-보론산,피나콜에스테르

1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester

HCID 11379045CAS 847818-70-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: UGCRHVPUHAXAAE-UHFFFAOYSA-N
분자식: C11H19BN2O2
평균 분자량: 222.09 g/mol
단동위원소 질량: 222.15395825

이름 및 식별자

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

이름 및 동의어

1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester1-Ethylpyrazole-4-boronic acid pinacol esterRefChem:432346623-041-1847818-70-61-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-Ethyl-1H-pyrazole-4-boronic acid pinacol esterMFCD098641881-ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleSCHEMBL7909051H-PYRAZOLE, 1-ETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-

이름 더 보기

1-에틸-1H-피라졸-4-보론산,피나콜에스테르1-Eth1-Ethyl-1H-pyrazole-4-boronic acid, pina1-ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-Ethylpyrazole-4-boronic acid pinacol ester - [E10401]

AKOS015902629DS-24041-Ethyl-1H-pyrazole-4-boronic acid pinacol ester, 97%1-Ethylpyrazole-4-boronic acid pinacol ester;1-Ethyl-1H-pyrazole-4-boronic acid, pinacol esterDTXSID80464045(1-ETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERSBB096249STL415199

데이터베이스 식별자

CAS: 847818-70-6
PubChem CID: 11379045
DTXSID: DTXSID80464045
EC Number: 623-041-1
Nikkaji: J2.138.996J

물성

구조 계산 물성

극성 표면적: 36.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 255

물리화학적 성질

녹는점: 44 · 44-49°C
끓는 점: 322.6 · 322.6±15.0 °C(Predicted)
밀도: 1.04 · 1.04±0.1 g/cm3(Predicted)
굴절률: 1.48 · 1.48
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 2.11 · 2.11±0.10(Predicted)
색상: 무색 내지 거의 무색
InChI: InChI=1S/C11H19BN2O2/c1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
InChIKey: UGCRHVPUHAXAAE-UHFFFAOYSA-N
SMILES: N1(CC)C=C(B2OC(C)(C)C(C)(C)O2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.