3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)니트로벤젠

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

HCID 11265164

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68716-48-3
표준 SMILES: CC1(C)OB(c2cccc([N+](=O)[O-])c2)OC1(C)C
InChIKey: JWEAFTZTLIGAQU-UHFFFAOYSA-N
분자식: C12H16BNO4
평균 분자량: 249.07 g/mol
단동위원소 질량: 249.11723839

이름 및 식별자

우선 이름: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene
IUPAC: 4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane
현지명: 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)니트로벤젠
영어명: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene
분자식: C12H16BNO4
분자량: 249.07

이름 및 동의어

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzeneRefChem:492259624-690-368716-48-33-Nitrophenylboronic acid pinacol ester4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane3-nitrophenylboronic acid, pinacol esterMFCD056638791,3,2-DIOXABOROLANE, 4,4,5,5-TETRAMETHYL-2-(3-NITROPHENYL)-SCHEMBL103381AB22006AS-2751

이름 더 보기

3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)니트로벤젠Pinacol 3-Nitrobenzeneboronate3-Nitrobenzeneboronic Acid Pinacol Cycl3 - Nitrobenzene boric acid pinacol ester3-Nitrobenzeneboronic Acid Pinacol Cyclic Ester4,4,5,5-TetraMethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolan2-(3-Nitrophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

3-Nitrophenylboronic acid pinacol ester, 97%3-NITROBENZENEBORONIC ACID PINACOL ESTERFT-0641203(3-NITROPHENYL)BORONIC ACID PINACOL ESTERDTXSID00460569JWEAFTZTLIGAQU-UHFFFAOYSA-NAKOS015951145CS-W010221

데이터베이스 식별자

CAS: 68716-48-3
PubChem CID: 11265164
DTXSID: DTXSID00460569
EC Number: 624-690-3
Nikkaji: J2.079.578F

물성

구조 계산 물성

극성 표면적: 64.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 323

물리화학적 성질

녹는점: 76 · 76-80 °C (lit.)
끓는 점: 351.7 · 351.7±25.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)14(15)16/h5-8H,1-4H3
InChIKey: JWEAFTZTLIGAQU-UHFFFAOYSA-N
SMILES: O1C(C)(C)C(C)(C)OB1C1=CC=CC([N+]([O-])=O)=C1

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
tsca: No
HS 번호: 2931900090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Nitrophenylboronic Acid Pinacol Ester is used in the preparation of [(pyrimidoindolyl)phenyl]benzamide derivatives and analogs as Janus kinase inhibitors.