CAS 850036-28-1 (Cyclopent-1-en-1-yl)boronic acid (HCID 3861343)

基本情報

CAS: 850036-28-1
標準SMILES: OB(O)C1=CCCC1
InChIKey: UZBHNSVUMGIKLU-UHFFFAOYSA-N
分子式: C5H9BO2
平均分子量: 111.94 g/mol
単同位体質量: 112.06955993

名称と識別子

優先名称: (Cyclopent-1-en-1-yl)boronic acid
IUPAC: cyclopenten-1-ylboronic acid
現地名: 1-シクロペンテニルボロン酸
英語名: Cyclopenten-1-ylboronic acid
分子式: C5H9BO2
分子量: 111.93

名称と別名

(Cyclopent-1-en-1-yl)boronic acidRefChem:406064691-688-7850036-28-1cyclopenten-1-ylboronic acidcyclopent-1-en-1-ylboronic acid1-cyclopentenylboronic Acidcyclopentenylboronic acidcyclopenten-1-yl boronic acidMFCD021794961-cyclopenteneboronic acidCyclopent-1-ene-1-boronic acid

名称をさらに表示

1-シクロペンテニルボロン酸シクロペンテン-1-ボロン酸openten-1-yL1-Boronocyclopent-1-eneCyclopenten-1-ylboronic

CYCLOPENTENE-1-BORONIC ACIDcyclopenteneboronic acid1-cyclopenten-1-ylboronic acidAKOS006230633HY-W0009811-Cyclopentenylboronic Acid (contains varying amounts of Anhydride)Boronic acid, 1-cyclopenten-1-yl-Cyclopentene-l-boronic acid

データベース識別子

CAS: 850036-28-1
PubChem CID: 3861343
DTXSID: DTXSID40397507
EC Number: 691-688-7

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: 8
形式電荷: 0
複雑度: 109

物理化学的性質

融点: 134 · 134-140°C
沸点: 246.7 · 246.7±33.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 9.44 · 9.44±0.20(Predicted)
外見: 個体
色: 白色～淡黄色
InChI: 1S/C5H9BO2/c7-6(8)5-3-1-2-4-5/h3,7-8H,1-2,4H2
InChIKey: UZBHNSVUMGIKLU-UHFFFAOYSA-N
SMILES: OB(O)C1=CCCC1

化学的性質

化学的特性Off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (83%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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 CategoriesAcute Tox. 4 (83%)

安全データ

wgk: WGK 3
tsca: No
PRTR法: 第一種指定化学物質
hs_code: 29319090
risk_code: 36/37/38-41-37/38
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold
safety_code: 26-36/37/39-39
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids