2-クロロピリジン-3-ボロン酸塩化物

(2-Chloropyridin-3-yl)boronic acid

HCID 2762704

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 381248-04-0
標準SMILES: OB(O)c1cccnc1Cl
InChIKey: VRDAOVQZVXYRNH-UHFFFAOYSA-N
分子式: C5H5BClNO2
平均分子量: 157.36 g/mol
単同位体質量: 157.01018648

名称と識別子

優先名称: (2-Chloropyridin-3-yl)boronic acid
IUPAC: (2-chloro-3-pyridinyl)boronic acid
現地名: 2-クロロピリジン-3-ボロン酸塩化物
英語名: 2-Chloro-3-pyridylboronic acid
分子式: C5H5BClNO2
分子量: 157.36

名称と別名

(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

名称をさらに表示

2-クロロピリジン-3-ボロン酸塩化物2-クロロピリジン-3-ボロン酸2-クロロ-3-ピリジルボロン酸2‐クロロピリジン‐3‐ボロン酸2-クロロ-3-ピリジンボロン酸2-クロロピリジン-3-ボロン酸, 96%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

データベース識別子

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

物性

構造計算による物性

極性表面積: 53.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 121 · 121-134 °C
沸点: 349.3 · 349.3±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: 結晶性粉末
酸解離定数(Pka): 6.59 · 6.59±0.58(Predicted)
色: 白い
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
CAS データベース: 381248 · 381248-04-0(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: 2811
PRTR法: 第一種指定化学物質
hs_code: 29333990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36-36/37/39-24/25-22
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Reactant 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