(2-Chloropyridin-3-yl)boronic acid

HCID 2762704

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 381248-04-0
표준 SMILES: OB(O)c1cccnc1Cl
InChIKey: VRDAOVQZVXYRNH-UHFFFAOYSA-N
분자식: C5H5BClNO2
평균 분자량: 157.36 g/mol
단동위원소 질량: 157.01018648

이름 및 식별자

우선 이름: (2-Chloropyridin-3-yl)boronic acid
IUPAC: (2-chloro-3-pyridinyl)boronic acid
영어명: 2-Chloro-3-pyridylboronic acid
분자식: C5H5BClNO2
분자량: 157.36

이름 및 동의어

(2-chloropyridin-3-yl)boronic AcidDTXSID00376378RefChem:1049676DTXCID00327406381248-04-02-Chloropyridine-3-boronic acid2-Chloro-3-pyridylboronic acid2-chloropyridin-3-ylboronic acid2-chloro-3-pyridineboronic acidMFCD03094997(2-chloro-3-pyridyl)boronic acid2-chloropyridin-3-yl-3-boronic acid

이름 더 보기

AKOS BRN-0504CAS:381248-04-02-Chloropyridine-3-Boronicchloro pyridin-2-yl boronate2-Chloro-3-pyridylboronicaci2-CHLORO-3-PYRIDIEBORONICACID2-Chloro-3-pyridilboronic acid3-Chlorpyridine-3-boronic acid2-choropyridine-3-boronic acid

2-chloro-3-pyridinylboronic acid2-Chloro-3-pyridyl boronic acidSCHEMBL315754(2-chloropyridin-3-yl)boronicAcidBORONIC ACID, B-(2-CHLORO-3-PYRIDINYL)-AS-3108HY-32953SY014063

데이터베이스 식별자

CAS: 381248-04-0
PubChem CID: 2762704
DTXSID: DTXSID00376378
ChEMBL: CHEMBL3236607
EC Number: 624-435-6
Nikkaji: J1.702.367E

물성

구조 계산 물성

극성 표면적: 53.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 114

물리화학적 성질

녹는점: 121 · 121-134 °C
끓는 점: 349.3 · 349.3±52.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 6.59 · 6.59±0.58(Predicted)
색상: 하얀색
BRN: 9119913 · 9119913
InChI: 1S/C5H5BClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey: VRDAOVQZVXYRNH-UHFFFAOYSA-N
SMILES: OB(O)c1cccnc1Cl

화학적 성질

White solid

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 45 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29333990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-36-36/37/39-24/25-22
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for:Synthesis of Et canthinone-3-carboxylates from Et 4-bromo-6-methoxy-1,5-naphthyridine-3-carboxylate via a Pd-catalyzed Suzuki-Miyaura coupling and a Cu-catalyzed amidation reactionPreparation of arylmethylpyrrolidinylmethanols and amine derivatives via reaction with MIDA followed by Suzuki reaction with halides or amination with aminesPreparation of arylazabicyclooctane derivatives as potential arginine vasopressin receptor antagonistsRegioselective preparation of halo-oligopyridines and oligopyridines by the Suzuki-Miyaura cross-coupling reaction