1-iodo-4-methyl-benzene

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/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)I, and by the IUPAC name[cheminf_000107]: 1-iodo-4-methylbenzene.

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-43642

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

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

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

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

本数据涉及一个与分子(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/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3，以及规范化SMILES描述符(canonical SMILES descriptor)[cheminf_000007]：Cc1ccc(cc1)I，同时其IUPAC命名(IUPAC name)[cheminf_000107]为1-碘-4-甲基苯。

该物理化学实体[CHEBI_24431]包含组分溶剂(component solvent)[CHEBI_46787]，该组分溶剂通过规范化SMILES描述符[cheminf_000007]表征为：

该物理化学实体[CHEBI_24431]在科研数据仓库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本标识符(Sample ID)为：CRS-43642

该物理化学实体[CHEBI_24431]可通过以下物理描述符(physical descriptors)[CHEMINF_000025]表征：
熔点描述符(melting point descriptor)[CHEMINF_000256]：
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:0000595 | 13C核磁共振波谱法(13C nuclear magnetic resonance spectroscopy, 13C NMR)
CHMO:0001150 | 1H-1H相关光谱法(1H-1H correlation spectroscopy, 1H-1H COSY)
CHMO:0001146 | 1H-13C异核单量子相干谱(1H-13C heteronuclear single quantum coherence, 1H-13C HSQC)
CHMO:0001148 | 1H-13C异核多键相干谱(13C-1H heteronuclear multiple bond coherence, 13C-1H HMBC)

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)的分子档案库中，对应的样本标识符为：

所用本体如下：
CHEBI：生物兴趣化学实体本体(Chemical Entities of Biological Interest)
CHEMINF：化学信息本体(chemical information ontology，即用于描述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)