1-(2-aminoethoxy)-4-fluorobenzene; methanesulfonic acid

• ChemBase编号: 143823
• 分子式: C9H14FNO4S
• 平均质量: 251.2751632
• 单一同位素质量: 251.06275715
• SMILES: CS(=O)(=O)O.c1cc(ccc1OCCN)F
• Canonical SMILES: CS(=O)(=O)O.NCCOc1ccc(cc1)F
• InChI: InChI=1S/C8H10FNO.CH4O3S/c9-7-1-3-8(4-2-7)11-6-5-10;1-5(2,3)4/h1-4H,5-6,10H2;1H3,(H,2,3,4)
• InChIKey: NOSVFLMTZQDKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethoxy)-4-fluorobenzene; methanesulfonic acid
• IUPAC传统名: 1-(2-aminoethoxy)-4-fluorobenzene; methanesulfonic acid
• 别名: 2-(4-Fluorophenoxy)ethanamine methanesulfonate

登记号

• MDL号: MFCD11841289
• PubChem SID: 162238040
• PubChem CID: 45595326

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8003052
• LogD (pH = 7.4): -0.694667
• Log P: 1.1612927
• 摩尔折射率: 40.6874 cm^3
• 极化性: 15.878165 Å^3
• 极化表面积: 35.25 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): C9H14FNO4S

详细说明

Sigma Aldrich - CBR00598

Other Notes
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