6-fluoro-1H-indole

• ChemBase编号: 11793
• 分子式: C8H6FN
• 平均质量: 135.1383432
• 单一同位素质量: 135.04842742
• SMILES: [nH]1ccc2ccc(cc12)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
• InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-1H-indole
• IUPAC传统名: 6-fluoro-1H-indole
• 别名: 6-氟吲哚; 6-Fluoro-1H-indole; 6-Fluoroindole; NSC 520436; 6-Fluoroindole

登记号

• CAS号: 399-51-9
• EC号: 000-000-0
• MDL号: MFCD00056933
• Beilstein号: 112192
• PubChem SID: 24861689; 160975100; 24870689
• PubChem CID: 351278

理论计算性质

• Acid pKa: 16.023088
• 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: 15.183826 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: 72-76 °C; 72-76 °C(lit.); 74-77°C; 74-77°C; 76 - 77°C
• 疏水性(logP): 2.443

安全信息

• 保存条件: 0°C, Desiccate, Protect from light
• 保存注意事项: IRRITANT; Irritant; Light Sensitive
• 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: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C8H6FN

详细说明

MP Biomedicals - 02158106

Off-white powder

Sigma Aldrich - 349593

包装
1, 5 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of antibacterial agents2
• Reactant for preparation of antifungal agents3
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes4
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors5,6
• Reactant for preparation of Inhibitors of HIV-1 attachment7