2-[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)フェニル]酢酸

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid

HCID 3719002CAS 797755-07-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)OB(c2ccc(CC(=O)O)cc2)OC1(C)C
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
分子式: C14H19BO4
平均分子量: 262.11 g/mol
単同位体質量: 262.13763949

名称と識別子

優先名称: 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid
IUPAC: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
現地名: 2-[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)フェニル]酢酸
英語名: Phenylacetic acid-4-boronic acid pinacol ester
分子式: C14H19BO4
分子量: 262.11

名称と別名

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic AcidRefChem:456328687-003-6797755-07-84-(Carboxymethyl)phenylboronic acid pinacol esterPhenylacetic acid-4-boronic acid pinacol esterMFCD04038755BENZENEACETIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

名称をさらに表示

2-[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)フェニル]酢酸2-[4-(カルボキシメチル)フェニル]-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン4-(カルボキシメチル)フェニルボロン酸ピナコールエステル(Carboxymethyl)phenylboronic acid pinacol ester4-(Carboxymethyl)phenylboronic acid pinacol ester 95%2-[4-(Carboxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]acetic acid

4-(Carboxymethyl)phenylboronic acidpinacol esterSCHEMBL182576orb3175338FNLWHBHWDXCWHV-UHFFFAOYSA-NALBB-034712AKOS004911596AB17191CS-W000969

データベース識別子

CAS: 797755-07-8
PubChem CID: 3719002
DTXSID: DTXSID70395470
EC Number: 687-003-6

物性

構造計算による物性

極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 19
形式電荷: 0
複雑度: 329

物理化学的性質

融点: 165 · 165-170°C
沸点: 398.2 · 398.2±25.0 °C(Predicted)
比重(密度): 1.13 · 1.13±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 4.24 · 4.24±0.10(Predicted)
外見: 結晶性粉末または粉末
色: 白から黄色
InChI: 1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccc(CC(O)=O)cc2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.