6-chloro-2-N-(2H5)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 156448
• 分子式: C8H14ClN5
• 平均质量: 215.68326
• 单一同位素质量: 215.09377315
• SMILES: CCNc1nc(nc(n1)Cl)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
• InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N-(^2H₅)ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-chloro-2-N-(^2H₅)ethyl-4-N-isopropyl-1,3,5-triazine-2,4-diamine
• 别名: 阿特拉津-乙基-d5; 2-氯-4-乙基-d5-氨基-6-异丙胺基-1,3,5-三嗪; 2-氯-4-五氘代乙基氨基-6-异丙氨基-1,3,5-三嗪; 阿特拉津-d5; Atrazine-(ethyl-d5); 2-Chloro-4-ethyl-d5-amino-6-isopropylamino-1,3,5-triazine; 6-Chloro-N-(ethyl-d5)-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino-d5)-6-(2-propylamino)-s-triazine; AAtrex-d5; Gesamprim-d5; Gesaprim-d5; Atrazine-d5; 2-Chloro-4-pentadeuteroethylamino-6-isopropylamino-1,3,5-triazine; Atrazine-d5

登记号

• CAS号: 163165-75-1
• MDL号: MFCD00143637
• PubChem SID: 24860824; 162250586
• PubChem CID: 12306645

理论计算性质

• Acid pKa: 14.479064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1954398
• LogD (pH = 7.4): 2.1975744
• Log P: 2.1976016
• 摩尔折射率: 62.2158 cm^3
• 极化性: 21.194304 Å^3
• 极化表面积: 62.73 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 171-174°C; 172-174 °C(lit.)
• 质量偏移: M+5

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 43-48/22-50/53
• 安全公开号: 36/37-60-61
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H317-H373-H410
• GHS警示性声明: P273-P280-P501
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 级别: PESTANAL®, analytical standard
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 220.67 by atom % calculation
• Empirical Formula (Hill Notation): C8D5H9ClN5; C8H9D5ClN5

详细说明

Sigma Aldrich - 34053

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

Toronto Research Chemicals - A794602

Labelled selective herbicide. Potential symptoms of overexposure are irritation of eyes and skin; dermatitis, skin sensitization; dyspnea, weakness, incoordination, salivation; hypothermia; liver injury.

参考文献

• Dalgaard-Mikkelsen, S., et al.: Pharmacol. Rev., 14, 225 (1962)
• Muller, K., et al.: J. Environ. Qual., 31, 309 (1962)
• Backhaus, T., et al.: Environ. Toxicol. Chem., 23, 258 (1962)