ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate

• ChemBase编号: 159907
• 分子式: C8H10F3N3O3
• 平均质量: 253.1785096
• 单一同位素质量: 253.06742586
• SMILES: NC(=O)N/N=C/C(=C/C(=O)OCC)/C(F)(F)F
• Canonical SMILES: CCOC(=O)/C=C(\C(F)(F)F)/C=N/NC(=O)N
• InChI: InChI=1S/C8H10F3N3O3/c1-2-17-6(15)3-5(8(9,10)11)4-13-14-7(12)16/h3-4H,2H2,1H3,(H3,12,14,16)/b5-3-,13-4+
• InChIKey: FBHKYTHJLYPZMO-OHOMROLUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate
• IUPAC传统名: ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate
• 别名: 3-[[(Aminocarbonyl)hydrazono]methyl]-4,4,4-trifluoro-2-butenoic Acid Ethyl Ester; 3-[[2-(Aminocarbonyl)hydrazinylidene]methyl]-4,4,4-trifluoro-2-butenoic Acid Ethyl Ester

登记号

• CAS号: 244268-38-0
• PubChem SID: 162254042
• PubChem CID: 59939867

理论计算性质

• Acid pKa: 11.827902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38614845
• LogD (pH = 7.4): 0.38613626
• Log P: 0.38614896
• 摩尔折射率: 52.0886 cm^3
• 极化性: 18.82962 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Powder

详细说明

Toronto Research Chemicals - A603060

Intermediate in the production of herbicides