4-fluoro-1H-indole

• ChemBase编号: 64412
• 分子式: C8H6FN
• 平均质量: 135.1383432
• 单一同位素质量: 135.04842742
• SMILES: c12c([nH]cc1)cccc2F
• Canonical SMILES: Fc1cccc2c1cc[nH]2
• InChI: InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
• InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1H-indole
• IUPAC传统名: 4-fluoro-1H-indole
• 别名: 4-氟吲哚; 4-Fluoro-1H-indole; 4-Fluoroindole; 4-Fluoroindole

登记号

• CAS号: 387-43-9
• MDL号: MFCD00055992
• PubChem SID: 24869313; 162030151
• PubChem CID: 2774502

理论计算性质

• Acid pKa: 16.18945
• 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: 15.188648 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: 29-33°C; 30-32 °C(lit.)
• 沸点: 90 °C/0.4 mmHg(lit.); 90°C/0.4mm

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon/Store at -20°C
• 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
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6FN

详细说明

Sigma Aldrich - 457396

包装
1 g in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of antifungal agents2
• Reactant for preparation of Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes3
• Reactant for preparation of Potent Selective Serotonin Reuptake Inhibitors4
• Reactant for preparation of Inhibitors of HIV-1 attachment5
• Reactant for preparation of monoamine reuptake inhibitors6
• Reactant for preparation of histone deacetylase (HDAC) inhibitors7
• Reactant for preparation of inhibitors of proliferation of human breast cancer cells8