2-methyl-1-benzofuran-7-amine hydrochloride

• ChemBase编号: 24013
• 分子式: C9H10ClNO
• 平均质量: 183.6348
• 单一同位素质量: 183.04509163
• SMILES: c12oc(cc1cccc2N)C.Cl
• Canonical SMILES: Cc1cc2c(o1)c(N)ccc2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c1-6-5-7-3-2-4-8(10)9(7)11-6;/h2-5H,10H2,1H3;1H
• InChIKey: XWGALGDVDQMWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-benzofuran-7-amine hydrochloride
• IUPAC传统名: 2-methyl-1-benzofuran-7-amine hydrochloride
• 别名: (2-Methyl-1-benzofuran-7-yl)amine hydrochloride; 2-Methyl-benzofuran-7-ylamine hydrochloride

登记号

• MDL号: MFCD09997595
• PubChem SID: 160987320
• PubChem CID: 45595314

理论计算性质

• Acid pKa: 18.773478
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5028429
• LogD (pH = 7.4): 1.5030025
• Log P: 1.5030046
• 摩尔折射率: 44.7492 cm^3
• 极化性: 17.637959 Å^3
• 极化表面积: 39.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H10ClNO

详细说明

Sigma Aldrich - CBR00813

Other Notes
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