3-isocyanato-1H-indole

• ChemBase编号: 37490
• 分子式: C9H6N2O
• 平均质量: 158.15674
• 单一同位素质量: 158.04801282
• SMILES: c1c(c2c([nH]1)cccc2)N=C=O
• Canonical SMILES: O=C=Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H
• InChIKey: MOQVAFASDJTQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-isocyanato-1H-indole
• IUPAC传统名: 3-isocyanato-1H-indole
• 别名: 3-Isocyanato-1H-indole; 3-Isocyanato-1H-indole

登记号

• CAS号: 57778-78-6
• MDL号: MFCD09864202
• PubChem SID: 161000797
• PubChem CID: 12243796

理论计算性质

• Acid pKa: 13.404235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9815634
• LogD (pH = 7.4): 1.9815631
• Log P: 1.9815634
• 摩尔折射率: 46.2165 cm^3
• 极化性: 17.852877 Å^3
• 极化表面积: 45.22 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

• 分配系数: 1.969

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C9H6N2O

详细说明

Sigma Aldrich - CBR00288

Other Notes
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