1-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 92874
• 分子式: C10H9NO
• 平均质量: 159.18456
• 单一同位素质量: 159.06841391
• SMILES: n1(ccc2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)n1ccc2c1cccc2
• InChI: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
• InChIKey: UUCUQJHYUPXDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(indol-1-yl)ethanone
• 别名: 1-乙酰吲哚; 1-(1H-Indol-1-yl)ethan-1-one; 1-Acetyl-1H-indole; NSC 521758; 1-Acetylindole

登记号

• CAS号: 576-15-8
• EC号: 209-396-1
• MDL号: MFCD00038005
• PubChem SID: 162079572; 24863492
• PubChem CID: 68470

理论计算性质

• Acid pKa: 19.99484
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.391817
• LogD (pH = 7.4): 1.391817
• Log P: 1.391817
• 摩尔折射率: 46.4148 cm^3
• 极化性: 19.31712 Å^3
• 极化表面积: 22.0 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

• 沸点: 123-125 °C/8 mmHg(lit.); 123-125°C/8mm
• 闪点: >113 °C; >235.4 °F; 113°C
• 密度: 1.387; 1.387 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.607(lit.)

安全信息

• 保存注意事项: Irritant/Store under Argon/Keep Cold
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C10H9NO

详细说明

Sigma Aldrich - 377104

包装
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Antimycobacterial agents1
• Cyclin-dependent kinase (CDK2) inhibitors2Reactant for:
• C3-C3 oxidative cross-coupling reactions3
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 377104.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.