1H-indole-6-carbaldehyde

• ChemBase编号: 28452
• 分子式: C9H7NO
• 平均质量: 145.15798
• 单一同位素质量: 145.05276385
• SMILES: c12[nH]ccc1ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H7NO/c11-6-7-1-2-8-3-4-10-9(8)5-7/h1-6,10H
• InChIKey: VSPBWOAEHQDXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-6-carbaldehyde
• IUPAC传统名: 1H-indole-6-carbaldehyde
• 别名: 6-吲哚甲醛; 吲哚-6-甲醛; 6-Formyl-1H-indole; 1H-Indole-6-carboxaldehyde; 6-Formylindole; Indole-6-carboxaldehyde; 1H-Indole-6-carbaldehyde; Indole-6-carboxaldehyde

登记号

• CAS号: 1196-70-9
• MDL号: MFCD02179596
• PubChem SID: 160991759; 24882323
• PubChem CID: 2773435

理论计算性质

• Acid pKa: 15.19881
• 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: 17.470583 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

• 溶解度: Chloroform; Dichloromethane
• 外观: Crystalline Solid
• 熔点: 116-120°C; 127-129°C; 127-131 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36-43
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H319
• GHS警示性声明: 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%
• Empirical Formula (Hill Notation): C9H7NO

详细说明

Sigma Aldrich - 632406

包装
1 g in glass bottle
250 mg in glass bottle
Application

• Reactant in preparation of analogs of botulinum neurotoxin serotype A protease inhibitors1
• Reactant in synthesis of stilbene-based antitumor agents2
• Reactant in acid-catalyzed preparation of aromatic gem-dihalides from aldehydes and acid halides3