ethyl 2-(1H-indol-3-yl)acetate

• ChemBase编号: 70604
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: C(=O)(Cc1c[nH]c2c1cccc2)OCC
• Canonical SMILES: CCOC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
• InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1H-indol-3-yl)acetate
• IUPAC传统名: ethyl 2-(1H-indol-3-yl)acetate
• 别名: 吲哚-3-乙酸乙酯; 3-吲哚乙酸乙酯; Ethyl 2-(1H-indol-3-yl)acetate; ETHYL 3-INDOLYLACETATE; Indole-3-acetic acid ethyl ester; Ethyl indole-3-acetate; 3-[(Ethoxycarbonyl)methyl]indole; AA ethyl ester; Ethyl β-indolylacetate; Ethyl 2-(indol-3-yl)acetate; Ethyl indol-3-ylacetate; NSC 38002; Ethyl 3-indoleacetate; Ethyl 3-indoleacetate; INDOLE-3-ACETIC ACID ETHYL ESTER

登记号

• CAS号: 778-82-5
• EC号: 212-296-0
• MDL号: MFCD00005635
• Beilstein号: 171682
• PubChem SID: 24856586; 162036319
• PubChem CID: 13067

理论计算性质

• Acid pKa: 15.044117
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2124581
• LogD (pH = 7.4): 2.2124581
• Log P: 2.2124581
• 摩尔折射率: 57.9698 cm^3
• 极化性: 23.673737 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 41-44°C; 44-45 °C(lit.)
• 沸点: 164-166 °C/1 mmHg(lit.); 164-166°C/1mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F

安全信息

• 保存条件: -20°C, Protect from light
• 保存注意事项: IRRITANT
• RTECS编号: NL3528000
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C12H13NO2

详细说明

MP Biomedicals - 05209892

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100638

Plant Growth Hormone
Crystalline

Sigma Aldrich - 274453

包装
5 g in glass bottle
Application
Reactant for preparation of:
• Pesticides1
• Anti-inflammatory agents2
• Antibacterial and antifungal agents
• Anticonvulsant agents
• Hypotensive agents3
• Analgesic agents4