CAS 136466-94-9 (2,6-Difluoropyridin-3-yl)boronic acid (HCID 2762713)

基本情報

CAS: 136466-94-9
標準SMILES: OB(O)c1ccc(F)nc1F
InChIKey: LCCZTROJRJFXNV-UHFFFAOYSA-N
分子式: C5H4BF2NO2
平均分子量: 158.9 g/mol
単同位体質量: 159.0303149

名称と識別子

優先名称: (2,6-Difluoropyridin-3-yl)boronic acid
IUPAC: (2,6-difluoro-3-pyridinyl)boronic acid
現地名: 2,6-ジフルオロ-3-ピリジンボロン酸
英語名: 2,6-Difluoropyridine-3-boronic acid
分子式: C5H4BF2NO2
分子量: 158.9

名称と別名

(2,6-difluoropyridin-3-yl)boronic AcidRefChem:394696681-155-72,6-Difluoropyridine-3-boronic acid136466-94-92,6-Difluoro-3-pyridylboronic acid2,6-Difluoro-3-pyridineboronic AcidMFCD03788245(2,6-difluoro-3-pyridyl)boronic acid(2,6-difluoro-3-pyridinyl)boronic acid2,6-difluoropyridin-3-yl-3-boronic acidBORONIC ACID, B-(2,6-DIFLUORO-3-PYRIDINYL)-

名称をさらに表示

2,6-ジフルオロ-3-ピリジンボロン酸2,6‐ジフルオロピリジン‐3‐ボロン酸2,6-ジフルオロピリジン-3-ボロン酸uoropyridine-3-boronic acid3-Borono-2,6-difluoropyridine2,6-DIFLUOROPYRIDINE-3-BORONIC2,6-Difluoropyridine-3-boronicaci2,6-DIFLUORO-3-PYRIDYL BORONIC ACID(2,6-DIFLUORO-3-PYRIDINYL)-BORONIC ACID6-Chloro-2-fluoropyridine-3-boronic acid

2,6-difluoropyridin-3-ylboronic acid2,6-Difluoro-3-pyridineboronicAcidBORONIC ACID, (2,6-DIFLUORO-3-PYRIDINYL)-SCHEMBL426850DTXSID90376387LCCZTROJRJFXNV-UHFFFAOYSA-N2,6-difluoro-3 pyridylboronic acidSBB052571

データベース識別子

CAS: 136466-94-9
PubChem CID: 2762713
DTXSID: DTXSID90376387
EC Number: 681-155-7
Nikkaji: J2.540.094A

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: 5
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 138

物理化学的性質

融点: 168 °C · 168 °C(Solv: ethyl acetate (141-78-6); ethyl ether (60-29-7))
沸点: 314.8 · 314.8±52.0 °C(Predicted)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
水溶解度: Soluble in water
外見: powder to crystal
酸解離定数(Pka): 6.77 · 6.77±0.58(Predicted)
色: White to Light yellow
InChIKey: LCCZTROJRJFXNV-UHFFFAOYSA-N
CAS データベース: 136466 · 136466-94-9(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 (85.7%): 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 7 reports by companies from 4 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. 2A (100%)；STOT SE 3 (85.7%)

安全データ

PRTR法: 第一種指定化学物質
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37

化学と産業

応用分野 · 1 件

使用2,6-Difluoropyridine-3-boronic acid is a pyridine analogue containing a fluorine atom reactive group and boronic acid in its structure. It can be used as a reagent for fluorination or substitution reactions and as a synthetic intermediate for the preparation of other organic compounds.