1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol

• ChemBase编号: 90365
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: OC(CCc1ccc(cc1)Cl)(C(C)(C)C)Cn1ncnc1
• Canonical SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
• InChI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
• InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
• IUPAC传统名: tebuconazole
• 别名: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol; (±)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol; Tebuconazole; Raxil; α-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; (+/-)-Tebuconazole; Atlas; BAY-HWG 1608; Corail; Elite; Ethyltrianol; Etiltrianol; Fenetrazole; Folicur; Folicur 200EC; HWG 1608; Horizon; Microban TZ; Orius

登记号

• CAS号: 107534-96-3
• PubChem SID: 162077180
• PubChem CID: 86102
• CHEMBL: 487186
• 维基百科标题: Tebuconazole

理论计算性质

• Acid pKa: 13.862379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6918397
• LogD (pH = 7.4): 3.6920686
• Log P: 3.6920717
• 摩尔折射率: 96.9033 cm^3
• 极化性: 32.906563 Å^3
• 极化表面积: 50.94 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: 0.032 g/L at 20 °C in water
• 熔点: 102.4°C
• 密度: 1.249 g/cm^3 at 20 °C; 1.25

安全信息

• 保存注意事项: Harmful

详细说明

Toronto Research Chemicals - T013000

Ergosterol biosynthesis inhibitor. Fungicide.

参考文献

• Gent, D., et al.: Plant Dis., 87, 591 (2003)
• Wang, C., et al.: Pestic. Biochem. Physiol., 87, 1 (2003)