5-fluoro-1H-indole

• ChemBase编号: 8741
• 分子式: C8H6FN
• 平均质量: 135.1383432
• 单一同位素质量: 135.04842742
• SMILES: c1(F)cc2c(cc1)[nH]cc2
• Canonical SMILES: Fc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
• InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1H-indole
• IUPAC传统名: 5-fluoro-1H-indole
• 别名: 5-氟吲哚; 5-Fluoroindole; NSC 88613; 5-Fluoroindole; 5-Fluoro-1H-indole 99%; 5-fluoro-1H-indole

登记号

• CAS号: 240812-93-5; 399-52-0
• EC号: 206-917-4
• MDL号: MFCD00005671
• Beilstein号: 112350
• PubChem SID: 160972048; 24894987; 24870683
• PubChem CID: 67861

理论计算性质

• Acid pKa: 16.509756
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.2147098
• LogD (pH = 7.4): 2.2147098
• Log P: 2.2147098
• 摩尔折射率: 37.3609 cm^3
• 极化性: 15.18387 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 42-47°C; 42-47°C; 44-46°C; 45-48 °C; 45-48 °C(lit.); 46 - 47°C
• 闪点: >110°C; >110°C(230°F); 110 °C; 230 °F
• 疏水性(logP): 2.443

安全信息

• 保存条件: 0°C, Protect from light
• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 96+%; 97%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H6FN

详细说明

MP Biomedicals - 02158105

Sealed ampule.
Off-white to tan crystals

Sigma Aldrich - F9108

包装
1 g in glass bottle
Application

• Reactant for preparation of 5-HT6 receptor ligands1
• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Reactant for preparation of antitumor agents3
• Reactant for preparation of antibacterial agents4
• Reactant for preparation of immunosuppressive agents5
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes6
• Reactant for preparation of Myeloperoxidase Inhibitors7
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors8

Sigma Aldrich - 47080

Application

• Reactant for preparation of 5-HT6 receptor ligands1
• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Reactant for preparation of antitumor agents3
• Reactant for preparation of antibacterial agents4
• Reactant for preparation of immunosuppressive agents5
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes6
• Reactant for preparation of Myeloperoxidase Inhibitors7
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors8