CAS 444120-91-6 2-Chloropyridine-5-boronic acid (HCID 3845034)

基本情報

CAS: 444120-91-6
標準SMILES: OB(O)c1ccc(Cl)nc1
InChIKey: WPAPNCXMYWRTTL-UHFFFAOYSA-N
分子式: C5H5BClNO2
平均分子量: 157.36 g/mol
単同位体質量: 157.0101863

名称と識別子

優先名称: 2-Chloropyridine-5-boronic acid
IUPAC: (6-chloro-3-pyridinyl)boronic acid
現地名: 6-クロロピリジン-3-ボロン酸塩化物
英語名: 2-Chloropyridine-5-boronic acid
分子式: C5H5BClNO2
分子量: 157.36

名称と別名

2-Chloropyridine-5-boronic acid444120-91-6DTXSID90397214RefChem:470515DTXCID80348073628-524-0(6-chloropyridin-3-yl)boronic Acid2-Chloro-5-pyridineboronic acid6-chloropyridin-3-ylboronic acidMFCD030949986-Chloro-3-pyridylboronic Acid2-chloro-5-pyridine boronic acid

名称をさらに表示

6-クロロピリジン-3-ボロン酸塩化物2-クロロピリジン-5-ボロン酸6-クロロ-3-ピリジルボロン酸2‐クロロピリジン‐5‐ボロン酸2-クロロ-5-ピリジンボロン酸6-クロロピリジン-3-ボロン酸2-クロロ-5-ピリジルボロン酸2-クロロ-5-(ジヒドロキシボリル)ピリジン(6-クロロ-3-ピリジニル)ボロン酸(6-クロロ-3-ピリジル)ボロン酸(6-クロロピリジン-3-イル)ボロン酸2-クロロ-5-ピリジルボラン酸6-クロロ-3-ピリジニルボロン酸2-Chloropyridine-5-BoronicAKOS BRN-0199CAS:444120-91-6RARECHEM AK ML 04422-Chloropyridine-5-b2-chloro-5-pyridine acid6-Chloro-3-pyridylboronic2-choropyridine-5-boronic acid

2-chloro-5-pyridylboronic acid2-chloro-pyridine-5-boronic acid(6-chloro-3-pyridyl)boronic acid2-chloropyridin-5-ylboronic acidBORONIC ACID, (6-CHLORO-3-PYRIDINYL)-6-chloropyridin-3-yl-3-boronic acid6-CHLORO-3-PYRIDINEBORONIC ACID6-CHLOROPYRIDINE-3-BORONIC ACID

データベース識別子

CAS: 444120-91-6
PubChem CID: 3845034
DTXSID: DTXSID90397214
ChEMBL: CHEMBL3236617
EC Number: 628-524-0
Nikkaji: J1.720.050J

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: 165 °C · 165 °C(lit.)
沸点: 336.9 · 336.9±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 6.7 · 6.70±0.10(Predicted)
色: White to Light yellow
BRN: 9119810 · 9119810
InChI: 1S/C5H5BClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H
InChIKey: WPAPNCXMYWRTTL-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(Cl)nc1
CAS データベース: 444120 · 444120-91-6(CAS DataBase Reference)

化学的性質

化学的特性White to off-white solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29349990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36/37-36/37/39
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6-Chloro-3-pyridinylboronic acid can be used:To prepare biologically significant 3-arylcoumarins by reacting with 3-chlorocoumarin through Suzuki reaction.As a substrate in the synthesis of 11-(pyridinylphenyl)steroid with progesterone agonist/antagonist profile.As a substrate in the preparation of α- secondary and tertiary pyridines by the reaction of pyridotriazoles with boronic acids.As a substrate in the palladium-catalyzed α-arylation of saturated cyclic amines and N-methyl amines.