吡咯-2-羧酸 | 634-97-9

中文名称:吡咯-2-羧酸
英文名称:1H-pyrrole-2-carboxylic acid
CAS No.:634-97-9
分子式:C5H5NO2 分子量:111.098701238632
湖北万得化工有限公司
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湖北实顺生物科技有限公司
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名称和标识符
  • MDL:MFCD00005219
  • InChIKey:WRHZVMBBRYBTKZ-UHFFFAOYSA-N
  • Inchi:1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
  • SMILES:OC(C1=CC=CN1)=O
  • BRN:80825
中文别名
  • 吡咯-2-羧酸
  • 2-吡咯羧酸
  • 2-羧基吡咯
  • 吡咯-2-甲酸
  • 2-吡咯甲酸
英文别名
  • Pyrrole-2-carboxylic acid
  • Minalin
  • Minaline
  • RARECHEM AL BO 1190
  • TIMTEC-BB SBB004332
  • 1H-PYRROLE-2-CARBOXYLIC ACID
  • 2-PYRROLECARBOXYLIC ACID
  • 1H-Pyrrole-2-carbonyl chloride
  • Pyrrole-2-carboxylic
  • 1H-pyrrole-2-carboxylic acid
计算特性
  • 精确分子量:111.03200
  • 氢键供体数量:2
  • 氢键受体数量:3
  • 可旋转化学键数量:1
  • 同位素质量:111.032028
  • 重原子数量:8
  • 复杂度:103
  • 同位素原子数量:0
  • 确定原子立构中心数量:0
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):0.8
  • 表面电荷:0
  • 拓扑分子极性表面积:53.1
实验特性
  • LogP:0.71290
  • PSA:53.09000
  • 折射率:1.441-1.445
  • 沸点:340.3°C at 760 mmHg
  • 熔点:204-208 °C (dec.) (lit.)
  • 闪点:159.6℃
  • 溶解度:Soluble in methanol.
  • 颜色与性状:奶油色或者白色粉末。
  • 溶解性:未确定。
  • 酸度系数(pKa):4.45(at 20℃)
  • 密度:0.862
国际标准相关数据
  • EINECS:211-221-9
海关数据
  • 海关编码:2933990090
  • 海关数据:

    中国海关编码:

    2933990090

    概述:

    2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

    申报要素:

    品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

专业数据库参考
参考资料
  • Reaxys RN:80825
  • Beilstein:22(5)1,380
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