N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

• ChemBase编号: 40126
• 分子式: C13H10F3N3O2
• 平均质量: 297.2326096
• 单一同位素质量: 297.07251124
• SMILES: c1(cnc(Oc2ccc(/C(=N/O)/N)cc2)cc1)C(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)\N
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-6-11(18-7-9)21-10-4-1-8(2-5-10)12(17)19-20/h1-7,20H,(H2,17,19)
• InChIKey: RHAVFJMKHOLIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide; (Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• IUPAC传统名: N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide; (Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• 别名: N-羟基-4-[(三氟甲基)吡啶]苯羧基脒; N'-Hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide; N'-Hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenecarboximidamide; N'-hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboximidamide; N-Hydroxy-4-(5-trifluoromethyl-2-pyridyloxy)benzamidine; 4-(5-Trifluoromethyl-2-pyridyloxy)benzamidoxime

登记号

• CAS号: 263161-34-8
• MDL号: MFCD08060954; MFCD00663373
• PubChem SID: 162044889
• PubChem CID: 9582381

理论计算性质

• Acid pKa: 9.092448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4876986
• LogD (pH = 7.4): 2.6321676
• Log P: 2.6454532
• 摩尔折射率: 69.4513 cm^3
• 极化性: 25.346537 Å^3
• 极化表面积: 80.73 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: 132 - 133 °C; 132-133°C; 160-163°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: >95%