(2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid

HCID 24901776

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基本情報

CAS: 312936-89-3
標準SMILES: COc1cc(C(F)(F)F)ccc1B(O)O
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
分子式: C8H8BF3O3
平均分子量: 219.96 g/mol
単同位体質量: 220.05185918

名称と識別子

優先名称: (2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid
IUPAC: [2-methoxy-4-(trifluoromethyl)phenyl]boronic acid
英語名: 2-METHOXY-4-(TRIFLUOROMETHYL)-PHENYLBORONIC ACID
分子式: C8H8BF3O3
分子量: 219.95

名称と別名

312936-89-3(2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid[2-methoxy-4-(trifluoromethyl)phenyl]boronic acidDTXSID50647883RefChem:206105DTXCID40598633875-443-32-methoxy-4-(trifluoromethyl)phenylboronic acid2-Methoxy-4-(trifluoromethyl)-phenylboronic acid2-methoxy-4-trifluoromethylphenylboronic acidMFCD03428511Boronic acid, [2-methoxy-4-(trifluoromethyl)phenyl]-

名称をさらに表示

2-METHOXY-4-(TRIFLUOROMETHYL)BENZENEBORONIC ACID2-Methoxy-4-(trifluoromethyl)phenylboronic acid, >=97%Boronic acid, B-[2-methoxy-4-(trifluoromethyl)phenyl]-2-Methoxy-4-(trifluoromethyl)benzeneboronic acid（contains varying amounts of Anhydride）

SCHEMBL2463852AKOS015851739DS-17530[2-methoxy-4SCHEMBL29954889CS-B0784SBB095863AB15417

データベース識別子

CAS: 312936-89-3
PubChem CID: 24901776
DTXSID: DTXSID50647883
EC Number: 875-443-3

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: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 309.9 · 309.9±52.0 °C(Predicted)
比重(密度): 1.36 · 1.36
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 7.84 · 7.84±0.58(Predicted)
InChI: InChI=1S/C8H8BF3O3/c1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N
SMILES: B(C1=CC=C(C(F)(F)F)C=C1OC)(O)O
CAS データベース: 312936 · 312936-89-3(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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.