2,6-ジフルオロフェニルボロン酸

2,6-Difluorophenylboronic acid

HCID 2734336

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基本情報

CAS: 162101-25-9
標準SMILES: OB(O)c1c(F)cccc1F
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
分子式: C6H5BF2O2
平均分子量: 157.91 g/mol
単同位体質量: 158.03506624

名称と識別子

優先名称: 2,6-Difluorophenylboronic acid
IUPAC: (2,6-difluorophenyl)boronic acid
現地名: 2,6-ジフルオロフェニルボロン酸
英語名: 2,6-Difluorophenylboronic acid
分子式: C6H5BF2O2
分子量: 157.91

名称と別名

2,6-Difluorophenylboronic acid162101-25-9diorthofluorophenylboronic acidDTXSID70370227RefChem:83239DTXCID60321263627-874-12,6-Difluorobenzeneboronic Acid(2,6-difluorophenyl)boronic AcidMFCD00792436BORONIC ACID, B-(2,6-DIFLUOROPHENYL)-(2,6-Difluorophenyl)Boranediol

名称をさらに表示

2,6-ジフルオロフェニルボロン酸2,6-ジフルオロベンゼンボロン酸2,6‐ジフルオロフェニルボロン酸2,6-DIMETHOXYBENZENEBORONIC ACID2,6-DifluorophenylboronicAKOS BRN-0146AKOS BRN-0261CAS:162101-25-9CHEMBRDG-BB 3200972RARECHEM AH PB 0108TIMTEC-BB SBB003736RARECHEM AH PB 01642,6-Difluorophenylbo

BORONIC ACID, (2,6-DIFLUOROPHENYL)-AL4DP6E9LF2,6-Difluorophenylboronicacid2,6-Difluorobenylboronic acidSCHEMBL1469882,6 difluorophenylboronic acidorb29400052,6 difluorophenyl boronic acid

データベース識別子

CAS: 162101-25-9
PubChem CID: 2734336
DTXSID: DTXSID70370227
UNII: AL4DP6E9LF
EC Number: 627-874-1
Nikkaji: J1.349.726E

物性

構造計算による物性

極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 124

物理化学的性質

融点: 147 · 147-149 °C (lit.)
沸点: 260.1 · 260.1±50.0 °C(Predicted)
比重(密度): 1.35 · 1.35±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
外見: 個体
酸解離定数(Pka): 8.12 · 8.12±0.58(Predicted)
色: White to Almost white
BRN: 8545931 · 8545931
InChI: InChI=1S/C6H5BF2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N
SMILES: B(C1=C(F)C=CC=C1F)(O)O
CAS データベース: 162101 · 162101-25-9(CAS DataBase Reference)

化学的性質

化学的特性White to off-white crystalline powder

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 48 reports by companies from 8 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
PRTR法: 第一種指定化学物質
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
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 · 2 件

用途有機合成原料。

使用2,6-Difluorophenylboronic acid can be used:As a substrate in the model reaction of Suzuki–Miyaura coupling with4-chloro-3-methylanisole.To prepare 4-bromo-2,3′,5′,6-tetrafluorobiphenyl, a key intermediate for the synthesis of 2,6-difluorinated oligophenyls applicable in organic semiconductors.To prepare ethyl 4-(2,6-difluorophenyl)nicotinate, a key intermediate for the synthesis of 4-phenyl pyridine based potent TGR5 agonists.