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结构：COC(=O)C1(O)Cc2cc(Cl)ccc2C1=O
HCID10977585

1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-2-hydroxy-1-oxo-, methyl ester

methyl 6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C11H9ClO4240.64 g/molCAS 144172-24-7
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IDENTITY

结构与身份

标准 SMILES
COC(=O)C1(O)Cc2cc(Cl)ccc2C1=O
InChIKey
NCNGKAPNQHDQBA-UHFFFAOYSA-N
分子式
C11H9ClO4
平均分子量
240.64 g/mol
单同位素质量
240.0189365

COMPUTED

结构计算性质

已同步
XLogP
1.7
极性表面积
63.6 Ų
氢键供体
1
氢键受体
4
可旋转键
2
重原子
16
形式电荷
0
复杂度
330

ALIASES

名称与别名

共 27 条
1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-2-hydroxy-1-oxo-, methyl esterRefChem:438619144172-24-7Methyl 5-chloro-2-hydroxy-1-oxo-2,3-dihydro-1H-indene-2-carboxylate5-Chloro-2-hydroxy-2-methoxycarbonyl-1-indanoneMethyl 6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylateMFCD09033003Methyl 5-Chloro-2-Hydroxy-1-Oxo-2-Indanecarboxylate(2S)-Methyl 5-chloro-2,3-dihydro-2-hydroxy-1-oxo-1H-indene-2-carboxylate173903-18-95-chloro-1-oxo-2,3-dihydro-2-hydroxy-1h-indene-2-carboxylic acid methyl esterSCHEMBL1874449SCHEMBL29476749DTXSID10450537NCNGKAPNQHDQBA-UHFFFAOYSA-NAKOS015915465AC-23390AS-15632II173125DB-063528

REACTIONS

参与反应

20 条
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂
HRID942513

Validation data from https://doi.org/10.1039/C8SC04228D

作为生成物
HRID 942513 方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看条件与参与物
HRID1571751

Training data from https://doi.org/10.1039/C8SC04228D (1/10)

作为生成物
HRID 1571751 方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

查看条件与参与物