1,2-dibromo-4,5-dinitrobenzene

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/C6H2Br2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc([N+](=O)[O-])c(cc1Br)[N+](=O)[O-], and by the IUPAC name[cheminf_000107]: 1,2-dibromo-4,5-dinitrobenzene.

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-27735

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 114.3 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000470 | mass spectrometry (MS)

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

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

CHMO:0000630 | infrared absorption spectroscopy (IR)

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

本实体为与某分子（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/C6H2Br2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H，标准化SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：Brc1cc([N+](=O)[O-])c(cc1Br)[N+](=O)[O-]，以及IUPAC名称（IUPAC name）[cheminf_000107]：1,2-二溴-4,5-二硝基苯。

该物理化学实体[CHEBI_24431] 包含组分溶剂（component solvent）[CHEBI_46787]，其标准化SMILES描述符（canonical SMILES descriptor）[cheminf_000007] 为：

该物理化学实体[CHEBI_24431] 在研究数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-27735

该物理化学实体[CHEBI_24431] 可通过以下物理性质描述符（physical descriptors）[CHEMINF_000025] 进行表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：114.3 (℃)
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：

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:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0000470 | 质谱法（mass spectrometry，MS）
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:0000630 | 红外吸收光谱法（infrared absorption spectroscopy，IR）

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）的分子档案库，对应的样本编号为：

所用本体包括：
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：生物医学调查本体（Ontology for Biomedical Investigations）