2‐フルオロ‐5‐メトキシフェニルボロン酸

2-Fluoro-5-methoxyphenylboronic acid

HCID 4157211CAS 406482-19-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(F)c(B(O)O)c1
InChIKey: IPTZOWYBCLEBOE-UHFFFAOYSA-N
分子式: C7H8BFO3
平均分子量: 169.95 g/mol
単同位体質量: 170.05505274

名称と識別子

優先名称: 2-Fluoro-5-methoxyphenylboronic acid
IUPAC: (2-fluoro-5-methoxyphenyl)boronic acid
現地名: 2‐フルオロ‐5‐メトキシフェニルボロン酸
英語名: 2-Fluoro-5-methoxyphenylboronic acid
分子式: C7H8BFO3
分子量: 169.95

名称と別名

2-Fluoro-5-methoxyphenylboronic acid406482-19-7(2-fluoro-5-methoxyphenyl)boronic acidDTXSID60400047RefChem:472483DTXCID70350903689-882-1MFCD04974115BORONIC ACID, (2-FLUORO-5-METHOXYPHENYL)-SCHEMBL931782B-(2-FLUORO-5-METHOXYPHENYL)-BORONIC ACID2-FLUORO-5-METHOXYBENZENEBORONIC ACID

名称をさらに表示

2‐フルオロ‐5‐メトキシフェニルボロン酸2-フルオロ-5-メトキシフェニルボロン酸(2-フルオロ-5-メトキシフェニル)ボロン酸3-Borono-4-fluoroanisole2-Fluoro-5-methoxyphenylboronicaci2-Fluoro-5-methoxyphenylboronic acid >=95%Boronic acid, B-(2-fluoro-5-Methoxyphenyl)-2-Fluoro-5-methoxyphenylboronic acid, 98.5%2-fluoro-5-methoxyphenylboronic acid, 98%min2-Fluoro-5-methoxyphenylboronic acid - [F3230]Boronic acid, (2-fluoro-5-methoxyphenyl)- (9CI)

(2-fluoro-5-methoxy-phenyl)boronic Acid2-FLUORO-5-METHOXYPHENYLBORONICACID2-fluoro-5met4TA7GA3D6QSCHEMBL294546192-fluoro-5methoxyphenylboronic acid5-methoxy-2-fluorophenylboronic acidSBB071214

データベース識別子

CAS: 406482-19-7
PubChem CID: 4157211
DTXSID: DTXSID60400047
UNII: 4TA7GA3D6Q
EC Number: 689-882-1
Nikkaji: J2.687.189A

物性

構造計算による物性

極性表面積: 49.7 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 145

物理化学的性質

融点: 194 · 194-196 °C (lit.)
沸点: 333.1 · 333.1±52.0 °C(Predicted)
比重(密度): 1.26 · 1.26±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): 7.9 · 7.90±0.58(Predicted)
外見: 個体
色: 白から黄色
InChI: 1S/C7H8BFO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
InChIKey: IPTZOWYBCLEBOE-UHFFFAOYSA-N
SMILES: COc1ccc(F)c(c1)B(O)O

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.