4-((Morpholino)methyl)phenylboronic acid pinacol ester

HCID 2795502

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 364794-79-6
표준 SMILES: CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C
InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N
분자식: C17H26BNO3
평균 분자량: 303.2 g/mol
단동위원소 질량: 303.20057409

이름 및 식별자

우선 이름: 4-((Morpholino)methyl)phenylboronic acid pinacol ester
IUPAC: 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
영어명: 4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZYL]MORPHOLINE
분자식: C17H26BNO3
분자량: 303.2

이름 및 동의어

4-((morpholino)methyl)phenylboronic acid pinacol esterRefChem:509862670-514-3364794-79-64-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine4-(Morpholinomethyl)phenylboronic acid pinacol esterMFCD049740524-(4-Morpholinomethyl)phenylboronic acid pinacol ester4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine4-(Methylmorpholino)phenylboronic acid pinacol ester

이름 더 보기

2-dioxaborolan-2-yl)benzyl]Morpholine4-Morpholinomethylbenzeneboronic acid pinacol ester4-(METHYLMORPHOLINO)PHENYLBORONIC ACID, PINACOL ESTER4-(4'-Methylmorpholine)phenylboronic acid pinacol ester4-(4-METHYLMORPHOLINE)BENZENEBORONIC ACID, PINACOL ESTER4-[(4-Morpholinyl)methyl]phenyl]boronic acid pinacol ester4-(4-MORPHOLINOMETHYL)PHENYLBORONIC ACID PINACOL ESTER, 97%4-[(Morpholin-4-yl)methyl]benzeneboronic acid, pinacol ester4-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester, 97%

SCHEMBL146568DTXSID80383722AKOS0159601444-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl)morpholine(4-(MORPHOLINOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER4-(MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER4-(4-MORPHOLINYLMETHYL)BENZENEBORONIC ACID PINACOL ESTER

데이터베이스 식별자

CAS: 364794-79-6
PubChem CID: 2795502
DTXSID: DTXSID80383722
EC Number: 670-514-3
Nikkaji: J3.223.728B

물성

구조 계산 물성

극성 표면적: 30.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 358

물리화학적 성질

녹는점: 76 · 76-78
끓는 점: 400.8 · 400.8±35.0 °C(Predicted)
밀도: 1.08 · 1.08
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 6.49 · 6.49±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N
SMILES: N1(CC2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CCOCC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

안전 데이터

wgk: 3
HS 번호: 2934999090
hazard_code: C
위험 참고 사항: Corrosive
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine is a synthetic chemical that is used in industrial synthesis. It can be used in the production of pharmaceuticals, plastics, pesticides, and herbicides.