CAS 1186127-11-6 5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(tris(propan-2-yl)silyl)-1,3-oxazole (HCID 44224311)

기본 정보

CAS: 1186127-11-6
표준 SMILES: CC(C)[Si](c1ncc(B2OC(C)(C)C(C)(C)O2)o1)(C(C)C)C(C)C
InChIKey: QHQHHUIEVWSWDJ-UHFFFAOYSA-N
분자식: C18H34BNO3Si
평균 분자량: 351.4 g/mol

이름 및 식별자

우선 이름: 5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(tris(propan-2-yl)silyl)-1,3-oxazole
IUPAC: tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane
영어명: 2-Triisopropylsilyl-oxazole-5-boronic acid, pinacol ester
분자식: C18H34BNO3Si
분자량: 351.36

이름 및 동의어

1186127-11-65-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[tris(propan-2-yl)silyl]-1,3-oxazole5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(tris(propan-2-yl)silyl)-1,3-oxazoleRefChem:531677962-946-92-(Triisopropylsilyl)oxazole-5-boronic acid pinacol ester5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(triisopropylsilyl)oxazoleMFCD16170324C18H34BNO3Si5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[tris(propan-2-yl)silyl]-1,3-oxazole5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[tris(1-methylethyl)silyl]oxazoletri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane

이름 더 보기

Oxazole, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[tris(1-methylethyl)silyl]-

2-(3-Isopropyl-2,4-dimethylpentan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxazole2-Triisopropylsilyl-oxazole-5-boronic acid pinacol esterSCHEMBL9936766QHQHHUIEVWSWDJ-UHFFFAOYSA-N2-TRIISOPROPYLSILYL-OXAZOLE-5-BORONIC ACID, PINACOL ESTERLXB12711AC3120AKOS030524668

물성

구조 계산 물성

극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 416

물리화학적 성질

녹는점: 50 °C · <50 °C
끓는 점: 383.6 · 383.6±34.0 °C(Predicted)
밀도: 0.96 · 0.96±0.1 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, sealed storage, away from moisture
산도 계수 (pKa): 0.7 · 0.70±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C18H34BNO3Si/c1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19/h11-14H,1-10H3
InChIKey: QHQHHUIEVWSWDJ-UHFFFAOYSA-N
SMILES: CC(C)[Si](C(C)C)(C(C)C)C1=NC=C(B2OC(C)(C)C(C)(C)O2)O1

안전 및 규제

GHS 분류

GHS Classification · 4건

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.