3,4,5-トリメトキシフェニルボロン酸

3,4,5-Trimethoxybenzeneboronic acid

HCID 2734390

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 182163-96-8
標準SMILES: COc1cc(B(O)O)cc(OC)c1OC
InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N
分子式: C9H13BO5
平均分子量: 212.01 g/mol
単同位体質量: 212.08560392

名称と識別子

優先名称: 3,4,5-Trimethoxybenzeneboronic acid
IUPAC: (3,4,5-trimethoxyphenyl)boronic acid
現地名: 3,4,5-トリメトキシフェニルボロン酸
英語名: 3,4,5-Trimethoxyphenylboronic acid
分子式: C9H13BO5
分子量: 212.01

名称と別名

3,4,5-trimethoxybenzeneboronic acidRefChem:485771639-393-43,4,5-Trimethoxyphenylboronic acid182163-96-8(3,4,5-trimethoxyphenyl)boronic AcidMFCD01075676Boronic acid, B-(3,4,5-trimethoxyphenyl)-Boronic acid, (3,4,5-trimethoxyphenyl)-3,4,5-trimethoxyphenyl boronic acidSCHEMBL24433DTXSID40370279

名称をさらに表示

3,4,5-トリメトキシフェニルボロン酸3,4,5-トリメトキシベンゼンボロン酸AKOS BRN-0140RARECHEM AH PB 00503,4,5-Trimethoxyphenylboronic A3,4,5-Trimethoxyphenylboronic aci3,4,5-Trimethoxylphenylboronic acid3,4,5-Dimethoxy benzeneboronic acid3,4,5-Trimethoxyphenylboronic acid,97%3,4,5-Trimethoxyphenylboronic acid ,98%

3,4,5-trimethoxy phenylboronic acid3,4,5-trimethoxyphenyl-boronic acid(3,4,5-trimethoxy)phenylboronic acid3,4,5-Trimethoxy phenyl boronic acid3,4,5-Trimethoxy-phenyl boronic acid3,4,5-Trimethoxybenzene boronic acidAKOS0041165533,4,5-Trimethoxy-benzene boronic acid

データベース識別子

CAS: 182163-96-8
PubChem CID: 2734390
DTXSID: DTXSID40370279
EC Number: 639-393-4
Nikkaji: J1.686.254A

物性

構造計算による物性

極性表面積: 68.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 175

物理化学的性質

融点: 230 °C · >230 °C (lit.)
沸点: 370.6 · 370.6±52.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 8.03 · 8.03±0.11(Predicted)
外見: powder to crystal
色: White to Orange to Green
BRN: 8205051 · 8205051
InChI: 1S/C9H13BO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N
SMILES: COc1cc(cc(OC)c1OC)B(O)O
CAS データベース: 182163 · 182163-96-8(CAS DataBase Reference)

化学的性質

化学的特性Beige crystalline powder

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