TRANS-1-プロペン-1-イルボロン酸

((1E)-prop-1-en-1-yl)boronic acid

HCID 6157276

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7547-97-9
標準SMILES: C/C=C/B(O)O
InChIKey: CBMCZKMIOZYAHS-NSCUHMNNSA-N
分子式: C3H7BO2
平均分子量: 85.9 g/mol

名称と識別子

優先名称: ((1E)-prop-1-en-1-yl)boronic acid
IUPAC: [(E)-prop-1-enyl]boronic acid
現地名: TRANS-1-プロペン-1-イルボロン酸
英語名: trans-1-Propen-1-ylboronic acid
分子式: C3H7BO2
分子量: 85.9

名称と別名

7547-97-9[(1E)-PROP-1-EN-1-YL]BORONIC ACID((1E)-prop-1-en-1-yl)boronic acidRefChem:389515846-628-6trans-1-Propen-1-ylboronic acidtrans-1-Propen-1-yl-boronic acid(E)-Prop-1-en-1-ylboronic acidProp-1-en-1-ylboronic acid[(E)-prop-1-enyl]boronic acid(E)-Prop-1-enylboronic acidtrans-Propenylboronic acid

名称をさらに表示

TRANS-1-プロペン-1-イルボロン酸Trans-1-Propen-1-yLAntipolypropylene boric acid(E)-1-propen-1-yl-boronicacidrans-1-Propen-1-ylboronic acid

trans-1-Propeneboronic acidMFCD02179501C3H7BO26336-44-3trans-1-Propenylboronic acid(prop-1-en-1-yl)boronic acidtrans-1-Propene-1-boronic Acid(E)-1-Propen-1-ylboronic acid

データベース識別子

CAS: 7547-97-9
PubChem CID: 6157276
EC Number: 846-628-6
Nikkaji: J2.114.299I、J2.469.403H

物性

構造計算による物性

極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 50.8

物理化学的性質

融点: 123 · 123-127 °C(lit.)
沸点: 175.6 · 175.6±23.0 °C(Predicted)
比重(密度): 0.972 g/cm3 · 0.972 g/cm3(Temp: 19 °C)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量、加熱）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 9.8 · 9.80±0.43(Predicted)
色: ペールベージュ
InChI: InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2-3,5-6H,1H3/b3-2+
InChIKey: CBMCZKMIOZYAHS-NSCUHMNNSA-N
SMILES: C(=C/C)\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 2 reports by companies from 2 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
hs_code: 2931900090
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Reactant for:Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactionsCu(II)-mediated Ullmann-type couplingReactant for preparation of:Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseasesTetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki couplingHighly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclizationStereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones