3-butoxyaniline

• ChemBase编号: 57326
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: c1c(N)cccc1OCCCC
• Canonical SMILES: CCCCOc1cccc(c1)N
• InChI: InChI=1S/C10H15NO/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8H,2-3,7,11H2,1H3
• InChIKey: ZIZHOYOBASUITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butoxyaniline
• IUPAC传统名: 3-butoxyaniline
• 别名: (3-Butoxyphenyl)amine; (3-Butoxyphenyl)amine

登记号

• CAS号: 23079-68-7
• MDL号: MFCD06800382
• PubChem SID: 162062089
• PubChem CID: 12244645

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2947412
• LogD (pH = 7.4): 2.310345
• Log P: 2.3105476
• 摩尔折射率: 51.0952 cm^3
• 极化性: 19.520033 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 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): C10H15NO

详细说明

Sigma Aldrich - CBR00368

Other Notes
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