3-fluoro-4-methyl-benzaldehyde

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/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccc(c(c1)F)C, and by the IUPAC name[cheminf_000107]: 3-fluoro-4-methylbenzaldehyde.

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-52512

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000599 | correlation spectroscopy (COSY)

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

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

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

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

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

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

本数据集对应一种与分子[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/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3，标准SMILES描述符[cheminf_000007]：O=Cc1ccc(c(c1)F)C，其IUPAC命名[cheminf_000107]为：3-氟-4-甲基苯甲醛。

该物理化学实体[CHEBI_24431]含有组分溶剂[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]在研究数据存储库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-52512

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]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0000599 | 相关光谱法（COSY）
CHMO:0000597 | 19F核磁共振波谱法（19F NMR）
CHMO:0000601 | 异核多键相关谱（HMBC）
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:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0000604 | 异核单量子相干谱（HSQC）

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

所用本体如下：
CHEBI - 生物兴趣化学实体（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）