1-bromo-2-methoxybenzene

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/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccccc1Br, and by the IUPAC name[cheminf_000107]: 1-bromo-2-methoxybenzene.

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-42237

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

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

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

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

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

这是一个与分子[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（structural desciptors）[cheminf_000085]进行描述：
InChI描述符[cheminf_000113]：InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COc1ccccc1Br；以及IUPAC名称[cheminf_000107]：1-溴-2-甲氧基苯。

该物理化学实体[CHEBI_24431]含有一个组分溶剂[CHEBI_46787]，其通过规范SMILES描述符[cheminf_000007]描述：

该物理化学实体[CHEBI_24431]在研究数据仓库chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本ID为：CRS-42237

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行描述：
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]可通过以下分析方法（assays）[OBI:0000070][CHMO:0001133]进一步描述：

CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000601 | 异核多键相关谱（HMBC）
CHMO:0001146 | 1H-13C异核单量子相关谱（1H-13C HSQC）
CHMO:0001150 | 1H-1H相关谱（1H-1H COSY）

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

使用的本体论：
CHEBI - 生物相关化学实体
CHEMINF - 化学信息本体论（关于化学实体的信息实体）
CHMO - 化学方法本体论
OBI - 生物医学研究本体论