5-フルオロ-1H-インドール-3-酢酸

5-Fluoroindole-3-acetic acid

HCID 96750

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 443-73-2
標準SMILES: O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
分子式: C10H8FNO2
平均分子量: 193.17 g/mol
単同位体質量: 193.05390666

名称と識別子

優先名称: 5-Fluoroindole-3-acetic acid
IUPAC: 2-(5-fluoro-1H-indol-3-yl)acetic acid
現地名: 5-フルオロ-1H-インドール-3-酢酸
英語名: 5-Fluoroindole-3-acetic acid
分子式: C10H8FNO2
分子量: 193.17

名称と別名

5-Fluoroindole-3-acetic acid443-73-25-Fluoro-1H-indole-3-acetic acid8H8LQD3LPYNSC-88616DTXSID90196108RefChem:5357095-FI-AADTXCID60118599207-138-22-(5-fluoro-1H-indol-3-yl)acetic acid(5-fluoro-1H-indol-3-yl)acetic acid

名称をさらに表示

5-フルオロインドール-3-酢酸5-フルオロ-1H-インドール-3-酢酸5‐フルオロインドール‐3‐酢酸(5-フルオロ-1H-インドール-3-イル)酢酸2-(5-フルオロ-1H-インドール-3-イル)酢酸5-F-IAA5-Fluorindol-3-acetic acid5-Fluoroindole-3-acetic acid,98%5-FLUOROINDOLE-3-ACETIC ACID (5FIAA)

1h-indole-3-acetic acid, 5-fluoro-MFCD00056921NSC88616NSC 88616NCGC00097033-01EINECS 207-138-2UNII-8H8LQD3LPYNCIStruc1_000046

データベース識別子

CAS: 443-73-2
PubChem CID: 96750
DTXSID: DTXSID90196108
ChEMBL: CHEMBL82870
ChEBI: CHEBI:194810
UNII: 8H8LQD3LPY
EC Number: 207-138-2
Nikkaji: J196.130F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 53.1 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 234

物理化学的性質

融点: 139 · 139-143°C
沸点: 417.9 · 417.9±30.0 °C(Predicted)
比重(密度): 1.446 · 1.446±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): 4.41 · 4.41±0.30(Predicted)
外見: 粉
色: オフホワイトからピンク
InChI: 1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(F)cc12
CAS データベース: 443 · 443-73-2(CAS DataBase Reference)

化学的性質

化学的特性Off-white to pink powder

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 42 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29339980
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用5-Fluoroindole-3-acetic Acid can be used as reactant/reagent for design, synthesis, and biol. evaluation of novel tetrahydroprotoberberine derivatives as selective α1A-adrenoceptor antagonists.