2-diphenylphosphanyl-N,N-dimethylaniline

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/C20H20NP/c1-21(2)19-15-9-10-16-20(19)22(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CN(c1ccccc1P(c1ccccc1)c1ccccc1)C, and by the IUPAC name[cheminf_000107]: 2-diphenylphosphanyl-N,N-dimethylaniline.

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-40041

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 120.0 (°C)
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:0000739 | 31P nuclear magnetic resonance spectroscopy (31P NMR)

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

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

CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

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[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C20H20NP/c1-21(2)19-15-9-10-16-20(19)22(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,1-2H3，标准SMILES描述符[cheminf_000007]：CN(c1ccccc1P(c1ccccc1)c1ccccc1)C，以及IUPAC名称[cheminf_000107]：2-二苯基膦基-N,N-二甲基苯胺。

该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其标准SMILES描述符[cheminf_000007]为：

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）中登记的样本编号为：CRS-40041。

该物理化学实体[CHEBI_24431]可通过以下物理性质描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：120.0 (°C)
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]可进一步通过以下表征实验[OBI:0000070][CHMO:0001133]进行表征：

CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000739 | 31P核磁共振波谱法（31P NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0000563 | 快原子轰击质谱法（FABMS）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱法（ATR-FTIR）

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，对应的样本编号为：

所用本体包括：
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相关信息实体的本体）
CHMO - 化学方法本体（Chemical Methods Ontology）
OBI - 生物调查本体（Ontology for Biomedical Investigations）