100728-84-5

• 常用中文名：咪草酸
• 常用英文名：Imazamethabenz
• CAS号：100728-84-5
• 分子式：C₃₀H₃₆N₄O₆
• 分子量：548.63000
• 发布时间：2018-07-16 17:16:13
• 更新时间：2024-01-05 11:39:26

名称

• 中文名: 咪草酸
• 英文名: 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoic acid
• 中文别名: (RS)-6-(4-异丙基-4-甲基-5-氧代-2-咪唑啉-2-基)-4-甲基苯甲酸甲酯,(RS)-6-(4-异丙基-4-甲基-5-氧代-2-咪唑啉-2-基)-3-甲基苯甲酸甲酯
• 英文别名: Imazamethabenz [ISO]; Benzoic acid,2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-4(or 5)-methyl; Imazamethabenz

物化性质

• 沸点: 699.8ºC at 760mmHg
• 分子式: C₃₀H₃₆N₄O₆
• 分子量: 548.63000
• 闪点: 377.1ºC
• 精确质量: 548.26300
• PSA: 157.52000
• LogP: 3.49740
• 蒸汽压: 1.47E-20mmHg at 25°C
• 分子结构:

  1、摩尔折射率：75.03

  2、摩尔体积（cm³/mol）：220.2

  3、等张比容（90.2K）：565.2

  4、表面张力（dyne/cm）：43.3

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：29.74

  7、单一同位素质量：274.131742 Da

  8、标称质量：274 Da

  9、平均质量：274.315 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.3

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:9

  6.拓扑分子极性表面积78.8

  7.重原子数量:20

  8.表面电荷:0

  9.复杂度:458

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

毒理学数据: 1、急性毒性： 大鼠经口LD50：>5mg/kg；大鼠吸入LC50：5800 mg/m3；兔子皮肤接触LD50：>2mg/kg；鹌鹑经口LD50：>2150 mg/kg；鸭经口LD50：>2150mg/kg； CHEMICAL IDENTIFICATION RTECS NUMBER : DG8576135 CHEMICAL NAME : Benzoic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-im idazol-2-yl)-4(or 5)- methyl- CAS REGISTRY NUMBER : 100728-84-5 LAST UPDATED : 199203 DATA ITEMS CITED : 5 MOLECULAR FORMULA : C15-H18-N2-O3 MOLECULAR WEIGHT : 274.35 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,484,1991 TYPE OF TEST : LC50 - Lethal concentration, 50 percent kill ROUTE OF EXPOSURE : Inhalation SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >5800 mg/m3 TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,484,1991 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,484,1991 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Bird - quail DOSE/DURATION : >2150 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,484,1991 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Bird - duck DOSE/DURATION : >2150 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PEMNDP Pesticide Manual. (The British Crop Protection Council, 20 Bridport Rd., Thornton Heath CR4 7QG, UK) V.1- 1968- Volume(issue)/page/year: 9,484,1991