4-Chlorophenylboronic acid (HCID 74299)

名称と識別子

優先名称: 4-Chlorophenylboronic acid
IUPAC: (4-chlorophenyl)boronic acid
現地名: 4-クロロフェニルボロン酸
英語名: 4-Chlorophenylboronic acid
分子式: C6H6BClO2
分子量: 156.37

名称と別名

4-Chlorophenylboronic acid1679-18-1(4-chlorophenyl)boronic acidp-Chlorophenylboronic acidBoronic acid, (4-chlorophenyl)-p-Chlorobenzeneboronic acidBenzeneboronic acid, p-chloro-Boronic acid, p-chlorophenyl(p-Chlorophenyl)metaboric acidNSC 25408EINECS 216-845-5AB2T8N4T4C

名称をさらに表示

4-クロロフェニルボロン酸(4-クロロフェニル)ボラン酸(4-クロロフェニル)ジヒドロキシボラン4-クロロフェニルボラン酸4-クロロフェニルほう素ジヒドロキシド(4-クロロフェニル)ボロン酸4-クロロフェニルボロン酸塩化物4-クロロベンゼンボロン酸4‐クロロフェニルボロン酸(4-クロロフェニル)ボロン酸 HYDRATEP-クロロフェニルボロン酸4-クロロフェニルボロン酸, min. 97%1-ジヒドロキシボリル-4-クロロベンゼン4-CHLOROBENZENEBORONIC ACIDAC 34441WLN: QBQR DGAKOS BRN-0011RARECHEM AH PB 0178orobenzeneboronic Acid4-Chlorophenylboric acidp-chlorophenylboronic aci

BRN 2936346AI3-32764(P-CHLOROPHENYL)BORONIC ACIDNSC-254084-16-00-01667 (Beilstein Handbook Reference)B-(4-CHLOROPHENYL)BORONIC ACIDDTXSID50168427BORONIC ACID, B-(4-CHLOROPHENYL)-

データベース識別子

CAS: 1679-18-1
PubChem CID: 74299
DTXSID: DTXSID50168427
ChEMBL: CHEMBL1209679
UNII: AB2T8N4T4C
EC Number: 216-845-5
Nikkaji: J54.863D

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: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 102

物理化学的性質

融点: 284 · 284-289 °C(lit.)
沸点: 295.4 · 295.4±42.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO
酸解離定数(Pka): 8.39 · 8.39±0.10(Predicted)
外見: 結晶性粉末
色: オフホワイトからベージュ
水溶解度: 2.5 g/100mL · 2.5g/100mL
BRN: 2936346 · 2936346
InChI: InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
InChIKey: CAYQIZIAYYNFCS-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C=C1)(O)O
CAS データベース: 1679 · 1679-18-1(CAS DataBase Reference)

化学的性質 · 2 件

化学的特性4-Chlorophenylboronic acid is white or off-white crystalline powder. It has certain solubility in water and is soluble in strong polar organic solvents such as dimethyl sulfoxide, but insoluble in ether solvents. It has similar chemical properties to phenylboronic acid.

化学的特性off-white to beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 9.7% (6 of 62) of reports.

Warning

H302 (77.4%): 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 62 reports by companies from 12 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: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24375

Hazard Classes and CategoriesAcute Tox. 4 (77.4%)

安全データ

wgk: 3
tsca: No
rtecs: CY8950000
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-37/39-26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
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4-Chlorophenylboronic acid can be used as a reactant in:Palladium-catalyzed direct arylation.Cyclopalladation. Tandem-type Pd(II)-catalyzed oxidative Heck reaction and intramolecular C-H amidation. Copper-mediated ligandless aerobic fluoroalkylation. Pd-catalyzed arylative cyclization. Ruthenium catalyzed direct arylation. Ligand-free copper-catalyzed coupling reactions. Regioselective arylation and alkynylation by Suzuki-Miyaura and Sonogashira cross-coupling reactions. It can also be used to prepare: Substituted diarylmethylidenefluorenes via Suzuki coupling reaction.Baclofen lactam by Suzuki coupling of a pyrrolinyl tosylate, followed by hydrogenation reaction.Palladium(II) thiocarboxamide complexes as Suzuki coupling catalysts. Biaryls by Suzuki reactions of aryl chlorides, bromides, and iodides with arylboronic acids.