3,4-ジフルオロフェニルボロン酸

3,4-Difluorobenzeneboronic acid

HCID 2734337

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基本情報

CAS: 168267-41-2
標準SMILES: OB(O)c1ccc(F)c(F)c1
InChIKey: RMGYQBHKEWWTOY-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: 3,4-Difluorobenzeneboronic acid
IUPAC: (3,4-difluorophenyl)boronic acid
現地名: 3,4-ジフルオロフェニルボロン酸
英語名: 3,4-Difluorophenylboronic acid
分子式: C6H5BF2O2
分子量: 157.91

名称と別名

(3,4-difluorophenyl)boronic acid3,4-Difluorobenzeneboronic acidRefChem:486031605-510-23,4-Difluorophenylboronic acid168267-41-2BORONIC ACID, B-(3,4-DIFLUOROPHENYL)-MFCD008074053,4-difluoro phenylboronic acid3,4-difluorophenyl boronic acid(3,4-Difluorophenyl)BoranediolBORONIC ACID, (3,4-DIFLUOROPHENYL)-

名称をさらに表示

3,4-ジフルオロフェニルホウ酸3,4-ジフルオロフェニルボロン酸3,4-ジフルオロベンゼンボロン酸3,4‐ジフルオロフェニルボロン酸AKOS BRN-00903,4-difluoroborateRARECHEM AH PB 01693,4-Difluorophenylbo3,4 difluoroboronic acid3,4-Difluorophenylboric acid3,4-DIFLUOROPHENYLBORNIC ACID3.4-Difloromethylboronic acid

FQ7Y3ML2K63,4-Difluorobenylboronic acid3,4-difluorphenylboronic acidSCHEMBL1288933,4-diflurophenyl boronic acidorb2940125(3,4-difluorophenyl)boronicacid3,4-di-fluorophenylboronic acid

データベース識別子

CAS: 168267-41-2
PubChem CID: 2734337
DTXSID: DTXSID30370228
UNII: FQ7Y3ML2K6
EC Number: 605-510-2
Nikkaji: J1.349.725G

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: 134

物理化学的性質

融点: 305 · 305-310 °C (lit.)
沸点: 265.4 · 265.4±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: soluble in Methanol
酸解離定数(Pka): 7.59 · 7.59±0.10(Predicted)
外見: 粉
色: 白い
BRN: 7369788 · 7369788
InChI: InChI=1S/C6H5BF2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey: RMGYQBHKEWWTOY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C(F)=C1)(O)O
CAS データベース: 168267 · 168267-41-2(CAS DataBase Reference)

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 10 reports by companies from 7 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 (20%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 37/39-26-36
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3,4-Difluorophenylboronic Acid is used as a building block in the synthesis of several organic compounds including that of substituted 6-phenylpurine bases and nucleosides via Suzuki-Miyaura cross-coupling reactions which show significant cytostatic activity in CCRF-CEM, HeLa, and L1210 cell lines. It is also used in the preparation of a potent cell penetrant Legumain inhibitor, 10t.