CAS 10333-68-3 2-(1H-pyrrol-1-yl)benzoic acid (HCID 728521)

基本情報

CAS: 10333-68-3
標準SMILES: O=C(O)c1ccccc1-n1cccc1
InChIKey: GNWTWXOZRSBCOZ-UHFFFAOYSA-N
分子式: C11H9NO2
平均分子量: 187.19 g/mol
単同位体質量: 187.06332853

名称と識別子

優先名称: 2-(1H-pyrrol-1-yl)benzoic acid
IUPAC: 2-pyrrol-1-ylbenzoic acid
現地名: 2-(1H-ピロール-1-イル)安息香酸
英語名: 1-(2-Carboxyphenyl)pyrrole
分子式: C11H9NO2
分子量: 187.19

名称と別名

2-(1H-pyrrol-1-yl)benzoic acid10333-68-3DTXSID40352515RefChem:83863DTXCID20303580630-227-62-pyrrol-1-ylbenzoic acid2-(1-Pyrrolyl)Benzoic Acid2-pyrrol-1-yl-benzoic acid1-(2-carboxyphenyl)pyrroleMFCD00051645F1924-0003

名称をさらに表示

2-(1H-ピロール-1-イル)安息香酸2‐(1H‐ピロール‐1‐イル)安息香酸BUTTPARK 75\04-14IFLAB-BB F1924-00032-(1-PYRROLO)BENZOIC ACID2-(1-Pyrrolyl)benzoicacid-(2-CARBOXYPHENYL)PYRROLE1-(2-Carboxyphenyl)-1H-pyrrole

2-pyrrolylbenzoic acid2-(Pyrrol-1-yl)benzoic acid60QCDS1_000389Maybridge1_0026771-(o-carboxyphenyl)pyrroleN-(2-Carboxyphenyl)pyrroleo-(1-pyrrolyl)benzoic acid

データベース識別子

CAS: 10333-68-3
PubChem CID: 728521
DTXSID: DTXSID40352515
ChEMBL: CHEMBL4227737
EC Number: 630-227-6
Nikkaji: J307.497H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 42.2 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 211

物理化学的性質

融点: 101 °C · 101 °C
沸点: 360 · 360.0±25.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
酸解離定数(Pka): 2.95 · 2.95±0.36(Predicted)
BRN: 1343920 · 1343920
CAS データベース: 10333 · 10333-68-3(CAS DataBase Reference)

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)

Aggregated GHS information provided per 8 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.