(Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide

• ChemBase编号: 40313
• 分子式: C9H9F3N2O2
• 平均质量: 234.1751696
• 单一同位素质量: 234.0616122
• SMILES: C(=N\O)(/COc1cc(ccc1)C(F)(F)F)\N
• Canonical SMILES: O/N=C(/COc1cccc(c1)C(F)(F)F)\N
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)6-2-1-3-7(4-6)16-5-8(13)14-15/h1-4,15H,5H2,(H2,13,14)
• InChIKey: SKUBUDPNDFNCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide; N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethenimidamide; N'-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide
• 别名: N-羟基-2-[3-(三氟甲基)]苯氧基乙脒; N'-Hydroxy-2-[3-(trifluoromethyl)phenoxy]-ethanimidamide; N'-Hydroxy-2-[3-(trifluoromethyl)phenoxy]ethanimidamide; N-Hydroxy-2-[3-(trifluoromethyl)phenoxy]acetamidine; 2-[3-(Trifluoromethyl)phenoxy]acetamidoxime

登记号

• CAS号: 690632-15-6
• MDL号: MFCD08060955; MFCD02090466
• PubChem SID: 162045076
• PubChem CID: 9582383

理论计算性质

• Acid pKa: 8.361406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3890301
• LogD (pH = 7.4): 1.3770312
• Log P: 1.4311101
• 摩尔折射率: 50.3455 cm^3
• 极化性: 18.571692 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 76 - 78 °C; 76-78°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338

产品相关信息

• 纯度: >95%; 97%