O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride

• ChemBase编号: 40442
• 分子式: C8H9ClF3NO
• 平均质量: 227.6113696
• 单一同位素质量: 227.03247625
• SMILES: c1(c(CON)cccc1)C(F)(F)F.Cl
• Canonical SMILES: NOCc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-4-2-1-3-6(7)5-13-12;/h1-4H,5,12H2;1H
• InChIKey: SWWNCDJXXYTTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• IUPAC传统名: O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• 别名: 1-[(Aminooxy)methyl]-2-(trifluoromethyl)benzene hydrochloride; 1-[(Aminooxy)methyl]-2-(trifluoromethyl)benzene hydrochloride; 2-[(Aminooxy)methyl]benzotrifluoride hydrochloride; O-[2-(Trifluoromethyl)benzyl]hydroxylamine hydrochloride

登记号

• MDL号: MFCD01114578
• PubChem SID: 162045205
• PubChem CID: 18525982

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.227872
• LogD (pH = 7.4): 2.2396338
• Log P: 2.239786
• 摩尔折射率: 42.9173 cm^3
• 极化性: 15.569489 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: 135 - 140 °C; 135-140°C

安全信息

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

产品相关信息

• 纯度: >95%