2-(4-chloro-1H-indol-3-yl)acetic acid

• ChemBase编号: 68690
• 分子式: C10H8ClNO2
• 平均质量: 209.62902
• 单一同位素质量: 209.02435618
• SMILES: [nH]1cc(c2c(cccc12)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1c(Cl)ccc2
• InChI: InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
• InChIKey: WNCFBCKZRJDRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-indol-3-yl)acetic acid
• IUPAC传统名: 4-chloroindole-3-acetic acid
• 别名: 4-Chloro-1H-indole-3-acetic Acid; 4-Chloro-IAA; 4-Chloroindoleacetic Acid; 4-Chloroindolyl-3-acetic Acid; NSC 295294; 4-Chloroindole-3-acetic acid

登记号

• CAS号: 2519-61-1
• MDL号: MFCD00216155
• PubChem SID: 162034420
• PubChem CID: 100413
• CHEBI ID: 20339
• CHEMBL: 309993
• Chemspider ID: 90727
• 维基百科标题: 4-Chloroindole-3-acetic_acid

理论计算性质

• Acid pKa: 4.1446466
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9425954
• LogD (pH = 7.4): -0.75654393
• Log P: 2.3138008
• 摩尔折射率: 53.2569 cm^3
• 极化性: 21.597237 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 186-188°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C367020

5,6-Dichloroindole-3-acetic acid and 4-Chloroindole-3-acetic acid are potent candidates for new rooting promoters without estrogenic activity. Plant growth stimulators.

参考文献

• Pless, T., et al.: Plant Physiol., 74, 320 (1984)
• Igarashi, A., et al.: Biol. Pharm. Bull., 29, 2120 (1984)
• Liu, L., et al.: J. Agric. Food Chem., 56, 824 (1984)