17103-66-1 ((Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1))

快速询单

结构式：

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1)MOL文件

CAS号：

17103-66-1

英文名称：

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1)

分子式：

C₇H₅LiO₅

分子量：

176.052602529526

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1)(17103-66-1)名称与标识符

名称

英文别名：

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1);lithium gallate;AG-E-20354;AR-1J3224;Benzoicacid, 3,4,5-trihydroxy-, monolithium salt (9CI);CTK4D3797;EINECS 241-176-0;Gallic acid, monolithium salt(8CI);lithium 3,4,5-trihydroxybenzoate;Gallic acid lithium salt;DTXSID40168996;17103-66-1;NS00087057;lithium;3,4,5-trihydroxybenzoate;SCHEMBL109153;

标识符

InChIKey：

MNKMDLVKGZBOEW-UHFFFAOYSA-M

Inchi：

1S/C7H6O5.Li/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1

SMILES：

OC1=C(C=C(C(=O)[O-])C=C1O)O.[Li+]

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1)(17103-66-1)物化性质

实验特性

LogP : -0.50590
PSA : 100.82
沸点 : 501.1°Cat760mmHg
闪点 : 271°C
密度 : g/cm3

计算特性

精确分子量 : 175.02877
氢键供体数量 : 3
氢键受体数量 : 5
可旋转化学键数量 : 1
同位素质量 : 176.03
重原子数量 : 13
复杂度 : 174
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 : 2
拓扑分子极性表面积 : 101A^2

Benzoic acid,3,4,5-trihydroxy-, lithium salt (1:1)(17103-66-1)相关文献

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9. Crystallography
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