CAS 87199-17-5 4-Formylphenylboronic Acid (HCID 591073)

概要

structure in first source

名称と識別子

優先名称: 4-Formylphenylboronic Acid
IUPAC: (4-formylphenyl)boronic acid
現地名: 4-ホルミルフェニルボロン酸
英語名: 4-Formylphenylboronic acid
分子式: C7H7BO3
分子量: 149.94

名称と別名

4-Formylphenylboronic acid87199-17-5Boronic acid, B-(4-formylphenyl)-p-formylphenylboronic acidZ4V1TO2DWRDTXSID6074887RefChem:570135DTXCID3048570438-670-5(4-formylphenyl)boronic acid4-Formylbenzeneboronic acidBoronic acid, (4-formylphenyl)-

名称をさらに表示

4-ホルミルフェニルボロン酸4-フォルミルフェニル硼酸4-ホルミルベンゼンボロン酸4‐ホルミルフェニルボロン酸P-ホルミルフェニルボロン酸FPBAFormylphenylboronic acidp-Formylbenzeneboronic acidAKOS BRN-0111TIMTEC-BB SBB004077RARECHEM AH PB 01934-Formylphenylboroni4-Formylboronic acid

MFCD001518234-formylphenyl boronic acidCHEMBL1402544-Boronobenzaldehyde4-Formylphenylboronicacid4-formyl-phenylboronic acid4-(Dihydroxyboranyl)Benzaldehyde4-formylphenylborate

データベース識別子

CAS: 87199-17-5
PubChem CID: 591073
DTXSID: DTXSID6074887
ChEMBL: CHEMBL140254
UNII: Z4V1TO2DWR
EC Number: 438-670-5、617-982-7
Nikkaji: J565.950G

物性

構造計算による物性

極性表面積: 57.5 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: 2
重原子数: 11
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 237 · 237-242 °C (lit.)
沸点: 347.6 · 347.6±44.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
蒸気圧: 0 Pa · 0Pa at 25℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 10 g/l · <10g/l
酸解離定数(Pka): 7.34 · 7.34±0.10(Predicted)
外見: 液体
色: 無色透明～黄橙色
PH: 5.5 · 5.5 (1g/l, H2O, 20℃)
水溶解度: 水にわずかに溶ける。
BRN: 3030770 · 3030770
InChI: 1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
InChIKey: VXWBQOJISHAKKM-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(C=O)cc1
LogP: 1.36 at · 1.36 at 20℃
CAS データベース: 87199 · 87199-17-5(CAS DataBase Reference)
EPAの化学物質情報: Boronic acid, (4-formylphenyl)- (87199-17-5)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H314 (66.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: 4-Formylphenylboronic Acid

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/8924

4-formylphenylboronic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 4 件

Skin Sens. 1 (100%)

Skin Corr. 1B (66.9%)

Skin sensitisation - category 1

Skin Sens. 1

安全データ

F: 10
wgk: 3
tsca: TSCA listed
ridadr: UN 1759 8/PG 3
PRTR法: 第一種指定化学物質
hs_code: 29163990
risk_code: 34-36/37/38
化審法: (3)-4642
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 22-26-36/37/39-45-37/39-36
hazard_class: IRRITANT, AIR SENSITIVE
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Household ProductsInformation on 7 consumer products that contain 4-formylphenylboronic acid in the following categories is provided:

General Manufacturing InformationBoronic acid, B-(4-formylphenyl)-: ACTIVE

応用分野 · 3 件

用途合成試藥。

用途有機合成原料。

使用4-Formylphenylboronic acid is a substrate for Suzuki cross-coupling reactions and it can be used as a reagent for:Palladium-catalyzed Suzuki-Miyaura cross-coupling in water. Copper-mediated ligandless aerobic fluoroalkylation of arylboronic acids with fluoroalkyl iodides. Ligand-free copper-catalyzed coupling of nitro arenes with arylboronic acids. Triethylamine-catalyzed three-component Hantzsch condensations. Copper-catalyzed nitrations. Oxidative mono-cleavage of dialkenes catalyzed by Trametes hirsuta. Palladacycle-catalyzed cross-coupling of arylboronic acids with carboxylic anhydrides or acyl chlorides. Palladium-catalyzed aerobic oxidative cross-coupling reactions. The synthesis of sensitizers with dithiafulvenyl unit as electron donor for high-efficiency dye-sensitized solar cells.The synthesis of a novel protein synthesis inhibitor active against Gram-positive bacteria.The Suzuki aryl-aryl coupling of the upper rim of hexahomotrioxacalix[3]arene.A rhodium-catalyzed cyclization, converting 1,5-enynes to cyclopentenes and spiro-cyclopentenes.

上流・下流製品情報

上流原料

トルエン-4-スルホン酸トルエンテトラヒドロフランエチレングリコール 4-ブロモベンズアルデヒドブチルリチウム

下流製品

4-(2-チエニル)ベンズアルデヒド 1,3,5-トリス(4-ホルミルフェニル)ベンゼン (2-(4-vinylphenyl)ethene-1,1,2-triyl)tribenzene 3,4'-ジヒドロキシフラボン 4-(2-Cyanophenyl)benzaldehyde 4-(アミノメチル)フェニルボロン酸ピナコールエステル塩酸塩 4-(N-BOC-アミノメチル)フェニルボロン酸 4-(2-フェニルエチニル)ベンズアルデヒド Des-N-(methoxycarbonyl)-L-tert-leucine Bis-Boc Atazanavir 3-(1H-インドール-5-イル)-5-[4-(4-メチルピペラジノメチル)フェニル]-1H-ピロロ[2,3-b]ピリジン 4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ベンジルアルコール

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化合物ノート

読み込み中…

4-ホルミルフェニルボロン酸

基本情報

概要