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100728-84-5

100728-84-5结构式

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

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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

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