sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide

• ChemBase编号: 156875
• 分子式: C14H13F3N5NaO6S
• 平均质量: 459.3328996
• 单一同位素质量: 459.0436331
• SMILES: COc1cc(nc(n1)NC(=O)[N-]S(=O)(=O)c1c(cccn1)OCC(F)(F)F)OC.[Na+]
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)[N-]S(=O)(=O)c1ncccc1OCC(F)(F)F.[Na+]
• InChI: InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1
• InChIKey: UFEIWEXHHOXPGP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide
• IUPAC传统名: sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl][3-(2,2,2-trifluoroethoxy)pyridin-2-ylsulfonyl]azanide
• 别名: 三氟啶磺隆 钠盐; N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide Sodium Salt; CGA 362622; Envoke; Monument; NOJ 120; Trifloxysulfuron Sodium Salt; Trifloxysulfuron sodium salt

登记号

• CAS号: 199119-58-9
• MDL号: MFCD05664708
• PubChem SID: 24860415; 162251012
• PubChem CID: 23676736

理论计算性质

• Acid pKa: 4.947533
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 1.7669438
• LogD (pH = 7.4): 1.3473918
• Log P: 2.2786422
• 摩尔折射率: 92.3472 cm^3
• 极化性: 34.56714 Å^3
• 极化表面积: 138.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 175-177°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13F3N5NaO6S

详细说明

Sigma Aldrich - 33672

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T779000

Used as a herbicide.

参考文献

• Porterfield, D., et al.: Weed Sci., 50, 642, 002, Porterfield, D., et al.: Weed Technol., 16, 180 (2002)
• Richardson, R., et al.: Weed Sci., 51, 157 (2002)