1H-indole-4-carbaldehyde

• ChemBase编号: 14982
• 分子式: C9H7NO
• 平均质量: 145.15798
• 单一同位素质量: 145.05276385
• SMILES: c12c([nH]cc1)cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
• InChIKey: JFDDFGLNZWNJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-4-carbaldehyde
• IUPAC传统名: 1H-indole-4-carbaldehyde
• 别名: 4-吲哚甲醛; 吲哚-4-甲醛; Indole-4-carboxaldehyde; 4-Formyl-1H-indole; 1H-Indole-4-carboxaldehyde 98%; 1H-indole-4-carbaldehyde; 4-Formyl-indole; NSC 337264; 4-Formylindole; Indole-4-carboxaldehyde

登记号

• CAS号: 1074-86-8
• MDL号: MFCD01632221
• PubChem SID: 160978289; 24882325
• PubChem CID: 333703

理论计算性质

• Acid pKa: 15.111422
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7845101
• LogD (pH = 7.4): 1.7845101
• Log P: 1.7845101
• 摩尔折射率: 43.7285 cm^3
• 极化性: 17.472282 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139-140°C; 139-143 °C(lit.); 143-144°C
• 疏水性(logP): 1.833

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36-43; 36/37/38
• 安全公开号: 26-36/37; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317-H319; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7NO

详细说明

Sigma Aldrich - 632422

包装
1, 5 g in glass bottle
Application

• reactant in Biginelli reaction1
• reactant in synthesis of aurora kinase A inhibitors2
• reactant in preparation of antitumor agents3
• reactant in intramolecular Friedel-Crafts acylation4
• reactant in preparation of inhibitors of cell division in E. coli5
• reactant in synthesis of Hantzsch pyridine-containing Schiff bases6