5‐クロロ‐2‐ヒドロキシフェニルボロン酸

(5-Chloro-2-hydroxyphenyl)boronic Acid (contains varying amounts of Anhydride)

HCID 23005362CAS 89488-25-5

部分構造検索類似構造を探す

基本情報

標準SMILES: OB(O)c1cc(Cl)ccc1O
InChIKey: GGZASRFCRAZNPO-UHFFFAOYSA-N
分子式: C6H6BClO3
平均分子量: 172.37 g/mol
単同位体質量: 172.00985213

名称と識別子

優先名称: (5-Chloro-2-hydroxyphenyl)boronic Acid (contains varying amounts of Anhydride)
IUPAC: (5-chloro-2-hydroxyphenyl)boronic acid
現地名: 5‐クロロ‐2‐ヒドロキシフェニルボロン酸
英語名: 5-CHLORO-2-HYDROXYPHENYLBORONIC ACID
分子式: C6H6BClO3
分子量: 172.37

名称と別名

(5-Chloro-2-hydroxyphenyl)boronic Acid (contains varying amounts of Anhydride)RefChem:403926639-351-55-CHLORO-2-HYDROXYPHENYLBORONIC ACID89488-25-5(5-Chloro-2-hydroxyphenyl)boronic acid5-Chloro-2-hydroxybenzeneboronic acidMFCD066598635-CHLORO-2-HYDROXYPHENYLBORONICACIDDTXSID20629636AKOS004113800AB26500

名称をさらに表示

5‐クロロ‐2‐ヒドロキシフェニルボロン酸5-クロロ-2-ヒドロキシフェニルボロン酸(5-クロロ-2-ヒドロキシフェニル)ボロン酸AKOS BRN-07422-Borono-4-chlorophenol5-CHLORO-2-HYDROXYPHENYLBORONICoro-2-hydroxybenzeneboronic acid2-Hydroxy-5-chlorophenylboronic acid5-Chloro-2-hydroxybenzeneboronicacid97%Benzeneboronic acid, 5-chloro-2-hydroxy-B-(5-Chloro-2-hydroxyphenyl)boronic acid

PS-9506(5-Chloro-2-hydroxyphenyl) boronic acidCS-0008642EN300-2574655-Chloro-2-hydroxyphenylboronic acid, AldrichCPRBoronic acid, (5-chloro-2-hydroxyphenyl)-5-Chloro-2-Hydroxyphenyl-Boronic AcidSCHEMBL320185

データベース識別子

CAS: 89488-25-5
PubChem CID: 23005362
DTXSID: DTXSID20629636
EC Number: 639-351-5
Nikkaji: J3.298.132A

物性

構造計算による物性

極性表面積: 60.7 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 166 · 166-170
沸点: 369.3 · 369.3±52.0 °C(Predicted)
比重(密度): 1.49 · 1.49±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
酸解離定数(Pka): 7.63 · 7.63±0.58(Predicted)
色: White
InChI: InChI=1S/C6H6BClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
InChIKey: GGZASRFCRAZNPO-UHFFFAOYSA-N
SMILES: B(C1=CC(Cl)=CC=C1O)(O)O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.