1,3-dibromo-2-fluorobenzene

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/C6H3Br2F/c7-4-2-1-3-5(8)6(4)9/h1-3H, and canonical SMILES descriptor[cheminf_000007]: Brc1cccc(c1F)Br, and by the IUPAC name[cheminf_000107]: 1,3-dibromo-2-fluorobenzene.

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-40598

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

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

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C6H3Br2F/c7-4-2-1-3-5(8)6(4)9/h1-3H；标准SMILES描述符[cheminf_000007]：Brc1cccc(c1F)Br；以及IUPAC命名[cheminf_000107]：1,3-二溴-2-氟苯。

该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：

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-40598。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下检测分析方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0001148 | 1H-13C异核多键相干谱（13C-1H HMBC）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0001150 | 1H-1H相关光谱（1H-1H COSY）
CHMO:0000597 | 19F核磁共振波谱（19F NMR）
CHMO:0000593 | 1H核磁共振波谱（1H NMR）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0000595 | 13C核磁共振波谱（13C NMR）

该物理化学实体[CHEBI_24431]已存入卡尔斯鲁厄理工学院（KIT）分子档案库，其样本编号为：

所用本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，针对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）