2-Chloropyridine-4-boronic acid, pinacol ester

HCID 5103408CAS 458532-84-8

기본 정보

표준 SMILES: CC1(C)OB(c2ccnc(Cl)c2)OC1(C)C
InChIKey: UUEQDBHKMOFLDP-UHFFFAOYSA-N
분자식: C11H15BClNO2
평균 분자량: 239.51 g/mol
단동위원소 질량: 239.0884368

이름 및 식별자

우선 이름: 2-Chloropyridine-4-boronic acid, pinacol ester
IUPAC: 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
영어명: 2-Chloropyridine-4-boronic acid pinacol ester
분자식: C11H15BClNO2
분자량: 239.51

이름 및 동의어

2-Chloropyridine-4-boronic acid, pinacol esterRefChem:470511640-537-3458532-84-82-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine2-Chloropyridine-4-boronic acid pinacol esterMFCD040398702-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-pyridine2-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine2-Chloropyridine-4-boronicacid pinacol esterFT-0677405Pyridine, 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

이름 더 보기

H500702-Chloro-4-(4CAS:458532-84-82-chloropyridine-4-borate acid2-CHLOROPYRIDINE-4-BORONIC PINACOL ESTER6-Chloropyridine-4-boronic acid pinacol ester2-CHLOROPYRIDIN-4-YLBORONIC ACID PINACOL ESTER2-Chloropyridine-4-boronic acid pinacol ester，98%2-Chloropyridine-4-boronic acid, pinacol ester 97%

2-CHLOROPYRIDINE-4-BORONIC ACID PINACOLSCHEMBL394155(2-CHLOROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTERSCHEMBL295027542-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineDTXSID30408358SBB099132AKOS015851291

데이터베이스 식별자

CAS: 458532-84-8
PubChem CID: 5103408
DTXSID: DTXSID30408358
EC Number: 640-537-3
Nikkaji: J1.748.339K

물성

구조 계산 물성

극성 표면적: 31.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 257

물리화학적 성질

녹는점: 64.7 · 64.7-64.8°C
끓는 점: 338.2 · 338.2±27.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -0.58 · -0.58±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: 1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3
InChIKey: UUEQDBHKMOFLDP-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccnc(Cl)c2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 9 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. 3 (11.1%)

안전 데이터

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2933399990
risk_code: 25-36
hazard_code: Xi,T
safety_code: 26-45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2-Chloropyridine-4-boronic acid pinacol ester is a pharmaceutical intermediate ingredient used in the preparation of anti-tumour inhibitor pyrimidine compounds, mainly in organic reagents and experimental research.