7697-46-3

• 常用中文名：2-苯甲酰基吡咯
• 常用英文名：2-Benzoylpyrrole
• CAS号：7697-46-3
• 分子式：C₁₁H₉NO
• 分子量：171.19500
• 发布时间：2018-09-03 12:31:31
• 更新时间：2024-01-03 15:06:18

名称

• 中文名: 2-苯甲酰基吡咯
• 英文名: 2-Benzoylpyrrole
• 英文别名: phenyl-pyrrol-2-yl-methanone; Pyrrol-2-yl Phenyl Ketone; 2-Benzoylpyrroline; 2-Benzoyl-1H-pyrrole; Phenyl-pyrrol-2-yl-keton

物化性质

• 密度: 1.173 g/cm3
• 沸点: 305.7ºC at 760 mmHg
• 熔点: 75-77ºC
• 分子式: C₁₁H₉NO
• 分子量: 171.19500
• 闪点: 146.6ºC
• 精确质量: 171.06800
• PSA: 32.86000
• LogP: 2.24570
• 外观性状: 固体;White to Orange to Green powder to crystal
• 折射率: 1.608
• 储存条件: 存放于惰性气体之中;避免空气
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:2

  5.互变异构体数量:5

  6.拓扑分子极性表面积:32.9

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:185

  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:0

  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

CHEMICAL IDENTIFICATION RTECS NUMBER : OB6407000 CHEMICAL NAME : Ketone, phenyl pyrrol-2-yl CAS REGISTRY NUMBER : 7697-46-3 BEILSTEIN REFERENCE NO. : 0120606 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C11-H9-N-O MOLECULAR WEIGHT : 171.21 WISWESSER LINE NOTATION : T5MJ BVR HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 750 mg/kg TOXIC EFFECTS : Behavioral - sleep Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay) REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 767 mg/kg TOXIC EFFECTS : Brain and Coverings - recordings from specific areas of CNS Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay) REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968

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