3-ボロノ-4-メトキシ安息香酸

5-Carboxy-2-methoxybenzeneboronic acid

HCID 42614541

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 730971-32-1
標準SMILES: COc1ccc(C(=O)O)cc1B(O)O
InChIKey: UENFRNNKQBQROW-UHFFFAOYSA-N
分子式: C8H9BO5
平均分子量: 195.97 g/mol
単同位体質量: 196.05430379

名称と識別子

優先名称: 5-Carboxy-2-methoxybenzeneboronic acid
IUPAC: 3-borono-4-methoxybenzoic acid
現地名: 3-ボロノ-4-メトキシ安息香酸
英語名: 3-Borono-4-methoxybenzoic acid
分子式: C8H9BO5
分子量: 195.97

名称と別名

5-Carboxy-2-methoxybenzeneboronic acidRefChem:534187691-962-63-BORONO-4-METHOXYBENZOIC ACID730971-32-15-Carboxy-2-methoxyphenylboronic acidMFCD062032613-(dihydroxyboranyl)-4-methoxybenzoic acid2-METHOXY-5-CARBOXYPHENYLBORONIC ACID3-BORONO-4-METHOXYBENZOICACIDBenzoic acid, 3-borono-4-methoxy-3-Borono-4-methoxy-benzoic acid

名称をさらに表示

3-ボロノ-4-メトキシ安息香酸5-カルボキシ-2-メトキシフェニルボロン酸3-BORONO-4-METHOXYOPHENYLBORONIC ACID4-(dihydroxyboryl)-3-methoxybenzoic acid5-Carboxy-2-methoxybenzeneboronicacid98%5-Carboxy-2-methoxybenzeneboronic acid 98%

AmbtgC90052, MolPort-001-767-720, 5-Carboxy-2-methoxyphenylboronic acid, C90052, 730971-32-1SCHEMBL130793SCHEMBL29948203DTXSID90655149UENFRNNKQBQROW-UHFFFAOYSA-NAKOS0063467205-carboxy-2-methoxyphenyl boronic acidAB23165

データベース識別子

CAS: 730971-32-1
PubChem CID: 42614541
DTXSID: DTXSID90655149
EC Number: 691-962-6

物性

構造計算による物性

極性表面積: 87 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 208

物理化学的性質

融点: 207 · 207-210
沸点: 454.1 · 454.1±55.0 °C(Predicted)
比重(密度): 1.39 · 1.39
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 4.48 · 4.48±0.10(Predicted)
外見: solid
InChI: 1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey: UENFRNNKQBQROW-UHFFFAOYSA-N

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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.