6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 107287
• 分子式: C7H12ClN5
• 平均质量: 201.65668
• 单一同位素质量: 201.07812309
• SMILES: CCNc1nc(NCC)nc(Cl)n1
• Canonical SMILES: CCNc1nc(NCC)nc(n1)Cl
• InChI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
• InChIKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: CDT; simazine
• 别名: 2,4-双(乙氨基)-6-氯-1,3,5-三嗪; 西玛嗪; 西玛津 溶液; 2-氯-4,6-二(乙基氨基)-1,3,5-三嗪; 2-CHLORO-4,6-bis(ETHYLAMINO)-sym-TRIAZINE; Simazine; 2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine; Simazine; Simazin solution; Simazine; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine; 2,4-Di(ethylamino)-6-chloro-1,3,5-triazine; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine; Aktinit S; Aquazine; Azotop; Batazina FLO; Bitemol S 50; Gesatop; Premazine; Princep; Radocon; Radokor; Simanex; Symazine; Tafazine; Taphazine; Triazine A 384; W 6658; Yrodazin; 6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine; 2-Chloro-4,6-bis(ethylamino)-s-triazine; 2,4-Bis(ethylamino)-6-chloro-s-triazine

登记号

• CAS号: 122-34-9
• EC号: 204-535-2; 200-659-6
• MDL号: MFCD00023174
• Beilstein号: 10895
• 默克索引号: 148533
• PubChem SID: 24899244; 24872616; 24862591; 24869206; 162094527
• PubChem CID: 5216
• CHEBI ID: 27496
• Chemspider ID: 5027
• KEGG ID: C11172
• 维基百科标题: Simazine

理论计算性质

• Log P: 1.7810266
• 摩尔折射率: 57.797 cm^3
• 极化性: 19.368078 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
• Acid pKa: 14.746657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7787095
• LogD (pH = 7.4): 1.7809973

分子性质

理化性质

• 溶解度: 5 mg/L in water; DMSO; Soluble in methanol, chloroform, and diethyl ether; slightly soluble in pentane
• 外观: White crystalline powder; White Solid
• 熔点: 225-227 °C; 227-229°C; 230-232°C
• 闪点: 100 °C; 11 °C; 212 °F; 51.8 °F
• 密度: 1.3 kg/dm^3
• 蒸汽压: 0.000810 mPa at 20 °C
• 分配系数: 1.9600

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• RTECS编号: XY5250000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; UN3077
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3; 9
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 11-23/24/25-39/23/24/25; 40-50/53
• 安全公开号: 36/37-46-60-61; 7-16-36/37-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H301-H311-H331-H370; H351-H400-H410; H351-H410
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P273-P281-P501; P281-P273-P308+P313-P391-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 80%; 96%
• 浓度: 100 ng/μL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 100 mg; ampule of 500 mg
• Empirical Formula (Hill Notation): C7H12ClN5

详细说明

MP Biomedicals - 05203229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36588

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

Sigma Aldrich - 32059

General description
用于 Supelco MIP 固相萃取柱的标准品。有关更多信息，请索取 Supelco 资料 T407075、T706023
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - S465900

Selective pre-emergence herbicide.

参考文献

• Bailey, G.W., et al.: Residue Rev., 10, 97 (1965)
• Chun, O., et al.: Food Chem. Toxicol., 41, 1063 (1965)
• Berrada, H., et al.: Food Control., 21, 36 (1965)