5-ホルミルチオフェン-3-ボロン酸

2-Formylthiophene-4-boronic acid

HCID 11084115CAS 175592-59-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cc(B(O)O)cs1
InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N
分子式: C5H5BO3S
平均分子量: 155.97 g/mol
単同位体質量: 156.0052454

名称と識別子

優先名称: 2-Formylthiophene-4-boronic acid
IUPAC: (5-formylthiophen-3-yl)boronic acid
現地名: 5-ホルミルチオフェン-3-ボロン酸
英語名: 2-Formylthiophene-4-boronic acid
分子式: C5H5BO3S
分子量: 155.97

名称と別名

2-formylthiophene-4-boronic acid175592-59-3(5-formylthiophen-3-yl)boronic Acid5-Formylthiophene-3-boronic acid5-Formylthiophen-3-ylboronic acid(5-formyl-3-thienyl)boronic acidMFCD03002365Boronic acid, B-(5-formyl-3-thienyl)-2-FORMYL-4-THIOPHENEBORONIC ACID5-formyl-3-thiopheneboronic acid5-FORMYLTHIOPHEN-3-BORONIC ACIDSCHEMBL8831

名称をさらに表示

5-ホルミルチオフェン-3-ボロン酸2-ホルミルチオフェン-4-ボロン酸(5-ホルミルチオフェン-3-イル)ボロン酸5-ホルミル-3-チエニルボロン酸AKOS BRN-0508RARECHEM AH PB 01755-ForMyl-3-thienylboronic acid2-FORMYL-THIENYL-4-BORONIC ACID(2-Formylthien-4-yl)boronic acid(2-Formylthiophen-4-yl)boronic acid

2-formyl-4-thiopheneboronicacid5-Formylthiophen-3-ylboronicacidDTXSID70454556ZCUFJAORCNFWOF-UHFFFAOYSA-N2-formyl thiophene-4-boronic acid5-Formyl-thiophene-3-boronic acidAHA59259SBB066383

データベース識別子

CAS: 175592-59-3
PubChem CID: 11084115
DTXSID: DTXSID70454556
EC Number: 691-947-4
Nikkaji: J1.085.492J

物性

構造計算による物性

極性表面積: 85.8 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: 10
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 270 · 270-272°C
沸点: 395.1 · 395.1±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 7.55 · 7.55±0.10(Predicted)
色: Beige
水溶解度: 水にわずかに溶ける。
InChI: 1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N
SMILES: OB(O)c1csc(C=O)c1
CAS データベース: 175592 · 175592-59-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Acute Tox. 4 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (88.9%)；STOT SE 3 (97.8%)