490-80-2 ((Benzoic acid,2,5-dihydroxy-, ion(1-))

快速询单

结构式：

Benzoic acid,2,5-dihydroxy-, ion(1-)MOL文件

CAS号：

490-80-2

英文名称：

Benzoic acid,2,5-dihydroxy-, ion(1-)

分子式：

C₇H₅O₄

分子量：

153.11220240593

Benzoic acid,2,5-dihydroxy-, ion(1-)(490-80-2)名称与标识符

名称

英文别名：

2,5-dihydroxybenzoate;2-carboxy-4-hydroxyphenolate;Benzoic acid,2,5-dihydroxy-, ion(1-);2,5-Dihydroxybenzoate anion;A827654;2,5-bis(oxidanyl)benzoate;AKOS022141719;Hydroquinonecarboxylate;4e3d;Q27125148;DTXSID30197659;Benzoic acid, 2,5-dihydroxy-, ion(1-);CHEBI:58044;WXTMDXOMEHJXQO-UHFFFAOYSA-M;490-80-2;5-hydroxysalicylate;

标识符

InChIKey：

WXTMDXOMEHJXQO-UHFFFAOYSA-M

Inchi：

1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1

SMILES：

OC1=CC=C(C(C(=O)O)=C1)[O-]

Benzoic acid,2,5-dihydroxy-, ion(1-)(490-80-2)物化性质

实验特性

沸点 : 406.9°Cat760mmHg
闪点 : 214°C

计算特性

精确分子量 : 153.019
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 1
同位素质量 : 153.019
重原子数量 : 11
复杂度 : 157
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） : 无
互变异构体数量 : 3
表面电荷 : -1
拓扑分子极性表面积 : 80.6A^2

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