3-아미노페닐 붕소산 피나콜 에스테르

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

HCID 2734655

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 210907-84-9
표준 SMILES: CC1(C)OB(c2cccc(N)c2)OC1(C)C
InChIKey: YMXIIVIQLHYKOT-UHFFFAOYSA-N
분자식: C12H18BNO2
평균 분자량: 219.09 g/mol
단동위원소 질량: 219.14305922

이름 및 식별자

우선 이름: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
현지명: 3-아미노페닐 붕소산 피나콜 에스테르
영어명: 3-Aminophenylboronic acid pinacol ester
분자식: C12H18BNO2
분자량: 219.09

이름 및 동의어

210907-84-93-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)anilineDTXSID30370425RefChem:92353DTXCID60321460626-895-33-Aminophenylboronic acid pinacol esterMFCD03453668Benzenamine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline3-aminophenylboronic acid, pinacol ester3-aminobenzeneboronic acid pinacol ester

이름 더 보기

3-아미노페닐붕소산피나콜에스테르3-(4,4CAS:210907-84-93-Aminophenylboronic acid picol ester3-Aminobenzeneboronicacidpinacolester,97%Pinaryl ester of 3-aminophenylboronic acid3-Aminophenylboronic acid pinacol ester 97%

3-Aminophenylboronic acid, pinacol cyclic ester3-AMINOBENZENEBORONIC ACID PINACOL ESTER, 97%2-(3-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ANILINE;3-AMINOPHENYLBORONIC ACID, PINACOL CYCLIC ESTER;3-AMINOPHENYLBORONIC ACID PINACOL ESTER;3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-ANILINE 97%;3-Aminobenzeneboronic acid pinacol ester, 97%;3-(4,4BCP24976(3-AMINOPHENYL)BORONIC ACID PINACOL ESTERSCHEMBL103840orb2940148

데이터베이스 식별자

CAS: 210907-84-9
PubChem CID: 2734655
DTXSID: DTXSID30370425
EC Number: 626-895-3
Nikkaji: J1.208.987B

물성

구조 계산 물성

극성 표면적: 44.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 252

물리화학적 성질

녹는점: 90 · 90-94 °C (lit.)
끓는 점: 351.2 · 351.2±25.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: very soluble in Methanol
산도 계수 (pKa): 4.56 · 4.56±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 갈색으로
수용성: 불용성
InChI: 1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,14H2,1-4H3
InChIKey: YMXIIVIQLHYKOT-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cccc(N)c2

화학적 성질

light brown crystals or powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29310099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Aminophenylboronic acid pinacol ester can be used:As a starting material for the synthesis of 6-(hetero)arylthieno[3,2-b]pyridines, which are known to inhibit human tumor cells selectively.In the functionalization of deuteroporphyrin IX dimethyl ester through Suzuki-Miyaura coupling.To prepare benzo[d]oxazole based type-I FLT3-ITD inhibitors.