3,4,5-トリフルオロフェニルボロン酸

(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)

HCID 2734671

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 143418-49-9
標準SMILES: OB(O)c1cc(F)c(F)c(F)c1
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
分子式: C6H4BF3O2
平均分子量: 175.9 g/mol
単同位体質量: 176.02564443

名称と識別子

優先名称: (3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)
IUPAC: (3,4,5-trifluorophenyl)boronic acid
現地名: 3,4,5-トリフルオロフェニルボロン酸
英語名: 3,4,5-Trifluorophenylboronic acid
分子式: C6H4BF3O2
分子量: 175.9

名称と別名

(3,4,5-trifluorophenyl)boronic Acid(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)RefChem:399269604-355-83,4,5-Trifluorophenylboronic acid143418-49-93,4,5-Trifluorobenzeneboronic Acid3,4,5-Trifluorophenyl boronic acidMFCD02093069C6H4BF3O2Boronic acid, (3,4,5-trifluorophenyl)-BORONIC ACID, B-(3,4,5-TRIFLUOROPHENYL)-

名称をさらに表示

3,4,5-トリフルオロフェニル硼酸3,4,5-トリフルオロフェニルボロン酸3,4,5‐トリフルオロフェニルボロン酸3,4,5-トリフルオロベンゼンボロン酸AKOS BRN-0138CAS:143418-49-93,4,5-Trifluoropheny3,4,5-trifluoroborate5-Trifluorophenylboronic acid3,4,5-three fluorophenyl borate3,4,5-Trifluophenylboronic acid3,4,5-Trifluorophenylboronic Aicd

3,4,5-TrifluorophenylboronicacidEC 604-355-8647DUL2RLNSCHEMBL177479orb2940038DTXSID603704383,4,5-Trifluorphenylboronic acidCS-D1006

データベース識別子

CAS: 143418-49-9
PubChem CID: 2734671
DTXSID: DTXSID60370438
UNII: 647DUL2RLN
EC Number: 604-355-8
Nikkaji: J754.652A

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: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 146

物理化学的性質

融点: 290 · 290-295 °C (lit.)
沸点: 263.6 · 263.6±50.0 °C(Predicted)
比重(密度): 1 · 1,087g/cm
屈折率: 1 · 1,423-1,425
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 18.43 g/リットル · 18.43g/リットル
外見: 粉
酸解離定数(Pka): 6.54 · 6.54±0.11(Predicted)
色: タン
BRN: 7371914 · 7371914
InChI: InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChIKey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N
SMILES: B(C1=CC(F)=C(F)C(F)=C1)(O)O
CAS データベース: 143418 · 143418-49-9(CAS DataBase Reference)

化学的性質

化学的特性Tan powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 116 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

Regulatory InformationStatus: Active Update: 11-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4820

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

安全データ

wgk: 3
ridadr: 3077
PRTR法: 1-405
hs_code: 29163990
risk_code: 51/53-36-22-36/37/38
hazard_code: N-Xn,Xi
safety_code: 61-26-37/39-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明3,4,5-Trifluorophenylboronic acid is an arylboronic acid compound used in organic synthesis and as a reaction reagent. It can be used as a catalyst to catalyse the direct amidation of amino acid derivatives and the direct polycondensation of carboxylic acids and amines; it can also be used in the formation of new 1:1 co-crystals with urea C6H4BF3O2-CH4N2O components.

使用Intermediates of Liquid Crystals