O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride

• ChemBase编号: 42339
• 分子式: C8H9ClF3NO
• 平均质量: 227.6113696
• 单一同位素质量: 227.03247625
• SMILES: c1(ccc(cc1)CON)C(F)(F)F.Cl
• Canonical SMILES: NOCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-3-1-6(2-4-7)5-13-12;/h1-4H,5,12H2;1H
• InChIKey: XLFMFCSFMQLFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• IUPAC传统名: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• 别名: 1-[(Aminooxy)methyl]-4-(trifluoromethyl)benzene hydrochloride; O-[4-(Trifluoromethyl)benzyl]hydroxylamine hydrochloride; 1-[(Aminooxy)methyl]-4-(trifluoromethyl)benzene hydrochloride; 4-[(Aminooxy)methyl]benzotrifluoride hydrochloride

登记号

• CAS号: 321574-29-2
• MDL号: MFCD00231881
• PubChem SID: 162047102
• PubChem CID: 18526040

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.225717
• LogD (pH = 7.4): 2.239606
• Log P: 2.239786
• 摩尔折射率: 42.9173 cm^3
• 极化性: 15.569482 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

理化性质

• 熔点: 235 - 238 °C; 325-238°C; 325-328°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%