4-フェノキシフェニルボロン酸

4-Phenoxyphenylboronic acid

HCID 2734377

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基本情報

CAS: 51067-38-0
標準SMILES: OB(O)c1ccc(Oc2ccccc2)cc1
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
分子式: C12H11BO3
平均分子量: 214.03 g/mol
単同位体質量: 214.08012461

名称と識別子

優先名称: 4-Phenoxyphenylboronic acid
IUPAC: (4-phenoxyphenyl)boronic acid
現地名: 4-フェノキシフェニルボロン酸
英語名: 4-Phenoxyphenylboronic acid
分子式: C12H11BO3
分子量: 214.02

名称と別名

4-Phenoxyphenylboronic acid51067-38-04-Phenoxybenzeneboronic acidDTXSID70370267RefChem:526292DTXCID00321303687-755-5(4-phenoxyphenyl)boronic acidMFCD00093312SCHEMBL9285CHEMBL459151CS-M1047

名称をさらに表示

4-フェノキシフェニルボロン酸4-フェノキシベンゼンボロン酸4‐フェノキシフェニルボロン酸(P-フェノキシフェニル)ボロン酸(4-フェノキシフェニル)ボロン酸4-PHENOXYPHENYLBORONICEOS-61617AKOS BRN-0132RARECHEM AH PB 0260TIMTEC-BB SBB003409Ibrutinib Impurity 364-PHENOXYPHENYLBORONI4-Boronodiphenyl ether4-phenoxy-phenylboric acid

GS-6829HY-76584SY014269P1974(4-Phenoxyphenyl)boronic acid;4-Phenoxyphenylboronic acid4-phenoxyphenylboronic acid (contains varying amounts of anhydride)Boronic acid, (4-phenoxyphenyl)-4-phenoxyphenyl boronic acid

データベース識別子

CAS: 51067-38-0
PubChem CID: 2734377
DTXSID: DTXSID70370267
ChEMBL: CHEMBL459151
EC Number: 687-755-5
Nikkaji: J1.694.614A

物性

構造計算による物性

極性表面積: 49.7 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 141 · 141-145 °C(lit.)
沸点: 377 · 377.0±44.0 °C(Predicted)
比重(密度): 1.23 · 1.23±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): 8.76 · 8.76±0.10(Predicted)
外見: 結晶性粉末
色: 白からベージュ
InChI: InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
SMILES: B(C1=CC=C(OC2=CC=CC=C2)C=C1)(O)O
CAS データベース: 51067 · 51067-38-0(CAS DataBase Reference)

化学的性質

化学的特性white to off-white powder and chunk

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 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

Regulatory InformationStatus: Active Update: 06-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32705

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

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
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Phenoxyphenylboronic acid can be used as a reactant: In the Suzuki-Miyaura coupling reaction to synthesize aryl derivatives via C-C bond formation by reacting with different aryl halides over a palladium catalyst.To prepare 1-phenoxy-4-(trifluoromethyl)benzene via oxidative trifluoromethylation using Chan-Lam-type reaction conditions. To synthesize evobrutinib, a potent Bruton′s tyrosine kinase (BTK) inhibitor.