1H-ピロール-1-イル酢酸

1H-Pyrrol-1-ylacetic acid

HCID 242027

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 19167-98-7
標準SMILES: O=C(O)Cn1cccc1
InChIKey: CHRZYRWWZQCZBV-UHFFFAOYSA-N
分子式: C6H7NO2
平均分子量: 125.13 g/mol
単同位体質量: 125.04767847

名称と識別子

優先名称: 1H-Pyrrol-1-ylacetic acid
IUPAC: 2-pyrrol-1-ylacetic acid
現地名: 1H-ピロール-1-イル酢酸
英語名: 2-pyrrol-1-ylacetic acid
分子式: C6H7NO2
分子量: 125.13

名称と別名

1H-pyrrol-1-ylacetic acidRefChem:439158835-836-219167-98-71h-pyrrole-1-acetic acid2-(1H-pyrrol-1-yl)acetic acid2-pyrrol-1-ylacetic acid2-(1-pyrrolyl)acetic acidMFCD00955795Pyrrole-1-acetic acid2-pyrrol-1-ylethanoic acidNSC-50134

名称をさらに表示

1H-ピロール-1-イル酢酸1H-pyrrol-1-ylacetic acid(SALTDATA: FREE)

Pyrrol-1-yl-acetic acidN-azolylacetic acidNSC501342-pyrrolylacetic acid(1-Pyrryl)acetic Acid(1-pyrryl) acetic acidPYRROLE-1-ACETICACIDSCHEMBL463115

データベース識別子

CAS: 19167-98-7
PubChem CID: 242027
DTXSID: DTXSID50287288
UNII: QV5TE365X8
EC Number: 835-836-2
Nikkaji: J2.333.124A

物性

構造計算による物性

XLogP: 0.7
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: 9
形式電荷: 0
複雑度: 108

物理化学的性質

融点: 91.5 °C · 91.5 °C
沸点: 271.4 · 271.4±23.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.74 · 2.74±0.10(Predicted)

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 2 reports by companies from 2 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.