3-クロロピリジン-4-ボロン酸水和物塩化物

3-Chloro-4-pyridineboronic acid

HCID 3861877

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 458532-98-4
標準SMILES: OB(O)c1ccncc1Cl
InChIKey: JLIHQPWLAOYTRH-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: 3-Chloro-4-pyridineboronic acid
IUPAC: (3-chloro-4-pyridinyl)boronic acid
現地名: 3-クロロピリジン-4-ボロン酸水和物塩化物
英語名: 3-Chloro-4-pyridineboronic acid hydrate
分子式: C5H5BClNO2
分子量: 157.36

名称と別名

458532-98-43-Chloro-4-pyridineboronic acid(3-chloropyridin-4-yl)boronic Acid3-Chloropyridine-4-boronic acidBORONIC ACID, (3-CHLORO-4-PYRIDINYL)-MFCD034259423-chloropyridin-4-ylboronic acid(3-chloro-4-pyridyl)boronic acidSCHEMBL1157763-Chloropyridin-4-boronic acidDTXSID10397514JLIHQPWLAOYTRH-UHFFFAOYSA-N

名称をさらに表示

3-クロロピリジン-4-ボロン酸水和物塩化物3-クロロピリジン-4-ボロン酸3-クロロピリジン-4-ボロン酸水和物3-CHLOROPYRIDINE-4-BORONIC ACID HYDRATE4-Borono-3-chloropyridine3-Chloropyridine-4-boronicaci3-chloro-4-pyridylboronic acid3-Chlorolpyridine-4-boronic acid3-chloro-4-pyridinylboronic acid

(3-chloropyridin-4-yl)boronicAcid3-chloro-pyridine-4-yl boronic acidSBB052573AKOS006220751AB14722CS-W010907GS-6282BP-10401

データベース識別子

CAS: 458532-98-4
PubChem CID: 3861877
DTXSID: DTXSID10397514
EC Number: 692-590-7
Nikkaji: J1.748.342K

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: 95 · 95-97
沸点: 329.6 · 329.6±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 7.3 · 7.30±0.58(Predicted)
色: Beige
水溶解度: 水にわずかに溶ける。
CAS データベース: 458532 · 458532-98-4(CAS DataBase Reference)

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 (100%): 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 4 reports by companies from 1 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.