4-(oxan-2-ylmethoxy)aniline hydrochloride

• ChemBase编号: 143977
• 分子式: C12H18ClNO2
• 平均质量: 243.72982
• 单一同位素质量: 243.1026065
• SMILES: c1cc(ccc1N)OCC1CCCCO1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCC1CCCCO1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12;/h4-7,12H,1-3,8-9,13H2;1H
• InChIKey: IGOUSOFFSYKTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-2-ylmethoxy)aniline hydrochloride
• IUPAC传统名: 4-(oxan-2-ylmethoxy)aniline hydrochloride
• 别名: 4-(Tetrahydro-2H-pyran-2-ylmethoxy)aniline hydrochloride

登记号

• MDL号: MFCD13031901
• PubChem SID: 162238194
• PubChem CID: 45926160

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7246133
• LogD (pH = 7.4): 1.8479799
• Log P: 1.8498063
• 摩尔折射率: 60.0773 cm^3
• 极化性: 23.154774 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H18ClNO2

详细说明

Sigma Aldrich - CBR00762

Other Notes
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