CAS 1692-15-5 (Pyridin-4-yl)boronic acid (HCID 2734379)

基本情報

CAS: 1692-15-5
標準SMILES: OB(O)c1ccncc1
InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N
分子式: C5H6BNO2
平均分子量: 122.92 g/mol
単同位体質量: 123.04915883

名称と識別子

優先名称: (Pyridin-4-yl)boronic acid
IUPAC: pyridin-4-ylboronic acid
現地名: 4-ピリジルボロン酸
英語名: Pyridine-4-boronic acid
分子式: C5H6BNO2
分子量: 122.92

名称と別名

(pyridin-4-yl)boronic acidRefChem:406914671-679-4Pyridine-4-boronic acid1692-15-5Pyridin-4-ylboronic acid4-Pyridineboronic acid4-Pyridylboronic Acid4-pyridinylboronic acidMFCD01074545Pyridine-4-boronicacidBoronic acid, B-4-pyridinyl-

名称をさらに表示

4-ピリジルボロン酸4-ピリジル硼酸ピリジン-4-ボロン酸ピリジン‐4‐ボロン酸ピリジン-4-ボロン酸 HYDRATE4-ピリジンボロン酸4-(ジヒドロキシボリル)ピリジン(4-ピリジニル)ボラン酸(ピリジン-4-イル)ボロン酸(4-ピリジニル)ボロン酸(4-ピリジル)ボロン酸4-ピリジルボラン酸4-ピリジニルボラン酸4-ピリジニルボロン酸Pyridin-4-ylboronic acid, 97%, May contain varying aMounts of anhydrideAKOS BRN-02734-BoronopyridineBUTTPARK 43\57-08CHEMBRDG-BB 3200984

Pyridine-4-ylboronic acidpyridyl-4-boronic acid4-pyridine-boronic acid4-pyridine-boronic acid-4-PyridineboronicSTR04030NCGC00249452-02BP-10299

データベース識別子

CAS: 1692-15-5
PubChem CID: 2734379
DTXSID: DTXSID90370269
EC Number: 671-679-4
Nikkaji: J1.107.939C

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: 9
形式電荷: 0
複雑度: 83

物理化学的性質

融点: 300 °C · >300 °C (lit.)
沸点: 308.8 · 308.8±34.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: 水性酸（わずかに）、水（わずかに）
外見: 個体
酸解離定数(Pka): 7.59 · 7.59±0.10(Predicted)
色: ホワイトからオフホワイト
BRN: 471944 · 471944
InChI: InChI=1S/C5H6BNO2/c8-6(9)5-1-3-7-4-2-5/h1-4,8-9H
InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N
SMILES: C1=NC=CC(B(O)O)=C1
CAS データベース: 1692 · 1692-15-5(CAS DataBase Reference)

化学的性質

化学的特性light orange granular powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 18.8% (3 of 16) of reports.

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 16 reports by companies from 9 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 CategoriesAcute Tox. 4 (12.5%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29339900
risk_code: 36/37/38-22-34-11
hazard_code: Xn,Xi,C,F
hazard_note: Irritant
safety_code: 22-24/25-36/37/39-26-45-16
hazard_class: IRRITANT, KEEP COLD
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明Pyridine-4-boronic acid is a kind of boronic acid derivative. It is useful building blocks in crystal engineering. It can also be used as a catalyst to act as a dehydrative condensation agent to synthesize amides using carboxylic acid and amines as raw materials. Its derivative, polystyrene-bound 4-pyridineboronic acid, is a useful catalyst for amidation reaction and esterification of alpha-hydrocarboxylic acids.

使用Boronic acid derivatives and their binding affinities with diols.