CAS 179899-07-1 (4-Fluoro-2-methoxyphenyl)boronic acid (HCID 2782672)

基本情報

CAS: 179899-07-1
標準SMILES: COc1cc(F)ccc1B(O)O
InChIKey: ADJBXDCXYMCCAD-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: (4-Fluoro-2-methoxyphenyl)boronic acid
IUPAC: (4-fluoro-2-methoxyphenyl)boronic acid
現地名: 4-フルオロ-2-メトキシフェニルボロン酸
英語名: 4-Fluoro-2-methoxyphenylboronic acid
分子式: C7H8BFO3
分子量: 169.95

名称と別名

(4-fluoro-2-methoxyphenyl)boronic acidRefChem:402813690-489-24-Fluoro-2-methoxyphenylboronic acid179899-07-12-Methoxy-4-fluorophenylboronic acid4-FLUORO-2-METHOXYBENZENEBORONIC ACIDMFCD03788423Boronic acid, B-(4-fluoro-2-methoxyphenyl)-Boronic acid, (4-fluoro-2-methoxyphenyl)-4-fluoro-2-methoxyphenyl boronic acidB-(4-Fluoro-2-methoxyphenyl)boronic acid

名称をさらに表示

4-フルオロ-2-メトキシフェニルボロン酸4-フルオロ-2-メトキシベンゼンボロン酸2‐メトキシ‐4‐フルオロフェニルボロン酸2-メトキシ-4-フルオロフェニルボロン酸AKOS BRN-02345-Fluoroanisole-2-boronic acid4-Fluoro-2-Methoxyphenylboroni4-FLUORO-2-FORMYLPHENYLBORONIC ACID4-fluoro-2-methoxyphenylboronic acid 98%BORONIC ACID,B-(4-FLUORO-2-METHOXYPHENYL)-

YX7R999XR8(4-fluoro-2-methoxy-phenyl)boronic Acid4-Fluoro-2-Methoxyphenyl-Boronic Acid4-Fluoro-2-methoxy phenyl boronic acidUNII-YX7R999XR8SCHEMBL520857SCHEMBL29550601DTXSID10382203

データベース識別子

CAS: 179899-07-1
PubChem CID: 2782672
DTXSID: DTXSID10382203
UNII: YX7R999XR8
EC Number: 690-489-2
Nikkaji: J3.445.366G

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: 131 · 131-136 °C (lit.)
沸点: 294.8 · 294.8±50.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 8.69 · 8.69±0.58(Predicted)
外見: 結晶性粉末
色: 白い
InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey: ADJBXDCXYMCCAD-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C=C1OC)(O)O
CAS データベース: 179899 · 179899-07-1(CAS DataBase Reference)

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

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36-60-37
hazard_class: IRRITANT

化学と産業

応用分野 · 2 件

使用suzuki reaction

使用Reactant involved in:Suzuki-Miyaura cross-coupling reactions for synthesis of heterobiarylsSuzuki and Still coupling for synthesis of antithrombotic drugsReactant / precursor used for the synthesis of biologically active molecules including:2-(4-pyridyl)thienopyridinones for use as GSK-3β inhibitorsArylheteroarylmethylamines as NR2B subtype of NMDA receptor antagonists with antidepressant activityBiphenylketones for use as dual modulators of inflammation and bone lossCB1 antagonists