2,2'-(1,3-phenylene)bis(1-(4-fluorophenyl)ethane-1,2-dione)

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C22H12F2O4/c23-17-8-4-13(5-9-17)19(25)21(27)15-2-1-3-16(12-15)22(28)20(26)14-6-10-18(24)11-7-14/h1-12H, and canonical SMILES descriptor[cheminf_000007]: O=C(C(=O)c1ccc(cc1)F)c1cccc(c1)C(=O)C(=O)c1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54677

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 144.2 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本实体为与分子（molecule）[CHEBI_25367] 相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。
该分子[CHEBI_25367] 可通过以下结构描述符（structural descriptors）[cheminf_000085] 进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C22H12F2O4/c23-17-8-4-13(5-9-17)19(25)21(27)15-2-1-3-16(12-15)22(28)20(26)14-6-10-18(24)11-7-14/h1-12H；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：O=C(C(=O)c1ccc(cc1)F)c1cccc(c1)C(=O)C(=O)c1ccc(cc1)F；以及IUPAC命名（IUPAC name）[cheminf_000107]：无内容。
该物理化学实体[CHEBI_24431] 包含组分溶剂（component solvent）[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007] 表征为：
该物理化学实体[CHEBI_24431] 在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中的登记样本编号为：CRS-54677。
该物理化学实体[CHEBI_24431] 可通过以下物理描述符（physical descriptors）[CHEMINF_000025] 进行表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：144.2 (℃)
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：无内容
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：无内容
该物理化学实体[CHEBI_24431] 还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133] 进行表征：
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy, IR）
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H--13C heteronuclear single quantum coherence, 1H-13C HSQC）
CHMO:0000597 | 19F核磁共振波谱法（19F nuclear magnetic resonance spectroscopy, 19F NMR）
CHMO:0000470 | 质谱法（mass spectrometry, MS）
CHMO:0000292 | 紫外-可见分光光度法（ultraviolet-visible spectrophotometry, UV-VIS）
该物理化学实体[CHEBI_24431] 已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）分子档案库，对应样本编号为：
本数据集所使用的本体包括：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即关于化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）