3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 158166
• 分子式: C9H13ClN2O2
• 平均质量: 216.66472
• 单一同位素质量: 216.06655535
• SMILES: Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl
• Canonical SMILES: Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
• InChIKey: NBQCNZYJJMBDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: terbacil; 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• 别名: 3-叔丁基-5-氯-6-甲基脲嘧啶; 特草定; 3-tert-Butyl-5-chloro-6-methyluracil; Terbacil; Geonter; Sinbar

登记号

• CAS号: 5902-51-2
• EC号: 227-595-1
• MDL号: MFCD00055344
• Beilstein号: 643054
• PubChem SID: 162252302; 24869229; 24899198
• PubChem CID: 22188

理论计算性质

• Acid pKa: 9.867222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2851846
• LogD (pH = 7.4): 1.2837415
• Log P: 1.2852031
• 摩尔折射率: 55.282 cm^3
• 极化性: 20.68324 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: YQ9360000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 1000 mg
• 应用领域: Herbicide
• Empirical Formula (Hill Notation): C9H13ClN2O2

详细说明

Sigma Aldrich - 45675

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

参考文献

• U.S. Pat., 1961, 3 235 357; CA, 60, 14519c
• Pease, H.L. et al., Anal. Methods Pestic. Plant Growth Regul., 1978, 10, 483, (rev)
• Ripley, B.D. et al., J. Assoc. Off. Anal. Chem., 1983, 66, 1084, (detn)
• Pesticide Manual, 9th edn., 1991, No. 11270
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A381
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BQT750