4-(1H-ピロール-1-イル)安息香酸

4-(1H-Pyrrol-1-yl)benzoic acid

HCID 2737256

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22106-33-8
標準SMILES: O=C(O)c1ccc(-n2cccc2)cc1
InChIKey: NLSIIPKSANRIGS-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: 4-(1H-Pyrrol-1-yl)benzoic acid
IUPAC: 4-pyrrol-1-ylbenzoic acid
現地名: 4-(1H-ピロール-1-イル)安息香酸
英語名: 4-(1H-PYRROL-1-YL)BENZOIC ACID
分子式: C11H9NO2
分子量: 187.19

名称と別名

4-(1H-Pyrrol-1-yl)benzoic acid22106-33-8DTXSID00371949RefChem:510560DTXCID10322982626-548-64-pyrrol-1-ylbenzoic acid4-(1-PYRROLYL)BENZOIC ACIDMFCD00082569Benzoic acid, 4-(1H-pyrrol-1-yl)-4-(1H-PYRROL-1-YL)BENZOICACID4-pyrrol-1-yl-benzoic acid

名称をさらに表示

4-(1H-ピロール-1-イル)安息香酸4-(1-ピロリル)安息香酸BUTTPARK 98\12-834-(1H-Pyrrol-1-yl)RARECHEM AL BO 0737TIMTEC-BB SBB003691OTAVA-BB BB70204101544-(1-PYRROLO)BENZOIC ACID4-(1-Pyrrolyl)benzoicacid,99%

F3284-8102Maybridge1_0080671-(4-carcoxyphenyl)pyrroleN-(4-Carboxy)phenylpyrrolep-(1-pyrrolyl)benzoic acidOprea1_671922SCHEMBL217623CHEMBL262601

データベース識別子

CAS: 22106-33-8
PubChem CID: 2737256
DTXSID: DTXSID00371949
ChEMBL: CHEMBL262601
EC Number: 626-548-6
Nikkaji: J817.214E

物性

構造計算による物性

XLogP: 2.6
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: 203

物理化学的性質

融点: 286 · 286-289 °C (lit.)
沸点: 355.5 · 355.5±25.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder
酸解離定数(Pka): 3.83 · 3.83±0.10(Predicted)
色: white
InChI: 1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1)-n2cccc2
CAS データベース: 22106 · 22106-33-8(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 44 reports by companies from 4 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.