CAS 14900-39-1 (1-Phenylvinyl)boronic acid (HCID 5003684)

基本情報

CAS: 14900-39-1
標準SMILES: C=C(B(O)O)c1ccccc1
InChIKey: YJCPVMYUISTDKG-UHFFFAOYSA-N
分子式: C8H9BO2
平均分子量: 147.97 g/mol
単同位体質量: 148.0695597

名称と識別子

優先名称: (1-Phenylvinyl)boronic acid
IUPAC: 1-phenylethenylboronic acid
現地名: 1-フェニルビニルボロン酸
英語名: 1-Phenylvinylboronic acid
分子式: C8H9BO2
分子量: 147.97

名称と別名

(1-Phenylvinyl)boronic acidRefChem:392480807-828-91-Phenylvinylboronic acid14900-39-11-phenylethenylboronic AcidMFCD01074578(1-Phenylvinyl)boronicacidalpha-Phenyl vinylboronic acid(1-PHENYLETHENYL)BORONIC ACID1-phenyl-vinylboronic acidSCHEMBL101826

名称をさらに表示

1-フェニルビニルボロン酸RARECHEM AH PB 0200Styrene α-boronic acida-Phenylvinylboronic acidAlpha-Phenyl Vinylboronicα-phenyl vinylboronic acid(1-Phenylvinyl)boronicacid95%1-Phenylvinylboronic acid 95%

1-Phenylvinylboronic acid, 95%a-Methylene-a-tolueneboronic acidDTXSID50407429STYRENE ALPHA-BORONIC ACID(1-Phenylethen-1-yl)boronic acidSBB071111AKOS015840592AB08051

データベース識別子

CAS: 14900-39-1
PubChem CID: 5003684
DTXSID: DTXSID50407429
EC Number: 807-828-9
Nikkaji: J1.678.616K

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: 2
重原子数: 11
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 125 °C · 125 °C (dec.) (lit.)
沸点: 321.1 · 321.1±35.0 °C(Predicted)
比重(密度): 1.09 · 1.090±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.98 · 8.98±0.43(Predicted)
外見: solid
色: white
InChI: InChI=1S/C8H9BO2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6,10-11H,1H2
InChIKey: YJCPVMYUISTDKG-UHFFFAOYSA-N
SMILES: B(C(C1=CC=CC=C1)=C)(O)O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2931900090
hazard_code: Xi
hazard_note: Irritant
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 involved in:Halogenation of alkynes for preparation of enol estersLiebeskind-Srogl cross-couplingHomocoupling of arylboronic acids for synthesis of biarylsIterative cross-coupling of boronate building blocksEnantioselective hydrogenation of hydroxyphenyl styrenesSamarium diiodide-mediated cyclization for synthesis of substituted benzannulated cyclooctanol derivativesSuzuki-Miyaura cross-coupling for synthesis of C-6-substituted uridine phosphonates