3,4-difluorobenzaldehyde

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/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H, and canonical SMILES descriptor[cheminf_000007]: O=Cc1ccc(c(c1)F)F, and by the IUPAC name[cheminf_000107]: 3,4-difluorobenzaldehyde.

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-51073

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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

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

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000601 | heteronuclear multiple bond coherence (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

此为与某分子（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/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H；标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：O=Cc1ccc(c(c1)F)F；以及可通过IUPAC命名（IUPAC name）[cheminf_000107]表征为3,4-二氟苯甲醛。

该物理化学实体[CHEBI_24431]包含一种组分溶剂（component solvent）[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]在科研数据仓储（research data repository）chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-51073。

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]：
折光率描述符（Refractive index descriptor）[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下分析测试方法（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000597 | 19F核磁共振波谱法（19F nuclear magnetic resonance spectroscopy, 19F NMR）
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:0000599 | 相关光谱法（correlation spectroscopy, COSY）
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
CHMO:0000601 | 异核多键相干谱（heteronuclear multiple bond coherence, 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（Molecule Archive），对应的样本编号为：

所用本体如下：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述与化学实体相关的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）